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5-Methylhydantoin: From isolated molecules in a low-temperature Aaon matrix to solid state polymorphs characterization
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
İstanbul Kültür Üniversitesi
Yıl :
2017
The Journal of Physical Chemistry A
Yayıncı Web Sitesi
Kaydet
The molecular structure, vibrational spectra and photochemistry of 5-methylhydantoin (C4H6N2O2; 5-MH) were studied by matrix isolation infrared spectroscopy and theoretical calculations at the DFT(B3LYP)/6-311++G(d,p) theory level. The natural bond orbital (NBO) analysis approach was used to study in detail the electronic structure of the minimum energy structure of 5-MH, namely the specific characteristics of the σ and π electronic systems of the molecule and the stabilizing orbital interactions. UV irradiation of 5-MH isolated in argon matrix resulted in its photofragmentation through a single photochemical pathway, yielding isocyanic acid, ethanimine, and carbon monoxide, thus following a pattern already observed before for the parent hydantoin and 1-methylhydantoin molecules. The investigation of the thermal properties of 5-MH was undertaken by differential scanning calorimetry (DSC), polarized light thermal microscopy (PLTM) and Raman spectroscopy. Four different polymorphs of 5-MH were identified. The crystal structure of one of the polymorphs, for which it was possible to grow up suitable crystals, was determined by X-ray diffraction (XRD). Two of the additional polymorphs were characterized by powder XRD, which confirmed the molecules pack in different crystallographic arrangements.
Anahtar Kelimeler : Article
Sınıflandırma :
2
Computational Study of the HCCO + NO Reaction:  ab Initio MO/vRRKM Calculations of the Total Rate Constant and Product Branching Ratios
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
I. V. Tokmakov , L. V. Moskaleva , D. V. Paschenko , M. C. Lin
Konu :
Physical and Theoretical Chemistry
Yıl :
2003
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp022024t
ISSN: 1089-5639
Sayı: 7
Cilt: 107
Sayfa: 1066-1076
3
Identification of a Surface Alkylperoxy Radical in the Photocatalytic Oxidation of Acetone/O2over TiO2
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Anna L. Attwood , John L. Edwards , Christopher C. Rowlands , Damien M. Murphy
Konu :
Physical and Theoretical Chemistry
Yıl :
2003
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp022448n
ISSN: 1089-5639
Sayı: 11
Cilt: 107
Sayfa: 1779-1782
4
Theoretical Study on the Unimolecular Dissociation of CH3SCH3and CH3SCH2
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
S. Hosein Mousavipour , Lila Emad , Sara Fakhraee
Yıl :
2002
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp010990q
ISSN: 1089-5639
Sayı: 11
Cilt: 106
Sayfa: 2489-2496
5
Creating Three Pentacoordinated Carbons in a Six-Membered Ring. An Atoms-in-Molecules and Electron-Localization Function Study on the Trishomocyclopropenyl Cation and Phosphorus, Sulfur, Arsenic, and Selenium Analogues
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Nick Henry Werstiuk , Yi-Gui Wang
Konu :
Physical and Theoretical Chemistry
Yıl :
2003
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp030741x
ISSN: 1089-5639
Sayı: 44
Cilt: 107
Sayfa: 9434-9446
6
Ultrafast Electronic Energy Transfer Beyond the Weak Coupling Limit in a Proximal but Orthogonal Molecular Dyad
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Gordon J. Hedley , Arvydas Ruseckas , Andrew C. Benniston , Anthony Harriman , Ifor D. W. Samuel
Konu :
Physical and Theoretical Chemistry
Yıl :
2015
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.5b08640
ISSN: 1089-5639
Sayı: 51
Cilt: 119
Sayfa: 12665-12671
7
Two Equilibria of (N-Methyl-3-pyridinium)chlorocarbene, a Cationic Carbene
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Hui Cang , Robert A. Moss , Karsten Krogh-Jespersen
Konu :
Physical and Theoretical Chemistry
Yıl :
2016
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.5b11341
ISSN: 1089-5639
Sayı: 5
Cilt: 120
Sayfa: 699-708
8
Photoelectron Spectroscopy of cis-Nitrous Acid Anion (cis-HONO–)
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Allan M. Oliveira , Julia H. Lehman , Anne B. McCoy , W. Carl Lineberger
Konu :
Physical and Theoretical Chemistry
Yıl :
2016
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.5b11797
ISSN: 1089-5639
Sayı: 10
Cilt: 120
Sayfa: 1652-1660
9
Quantum Chemical Analysis of the CO–HNN+ Proton-Bound Complex
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Ryan C. Fortenberry , Timothy J. Lee , Joseph S. Francisco
Yıl :
2016
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.6b07515
ISSN: 1089-5639
Sayı: 39
Cilt: 120
Sayfa: 7745-7752
10
The Role of pH in Modulating the Electronic State Properties of Minocycline Drug and Its Inclusion within Micellar Carriers
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Catia Clementi , Alessio Cesaretti , Benedetta Carlotti , Fausto Elisei
Konu :
Physical and Theoretical Chemistry
Yıl :
2016
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.5b12707
ISSN: 1089-5639
Sayı: 27
Cilt: 120
Sayfa: 4994-5005
11
Kinetic Studies on the Photo-oxidation Reactions of Methyl-2-methyl Butanoate and Methyl-3-methyl Butanoate with OH Radicals
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Revathy Kaipara , Balla Rajakumar
Konu :
Physical and Theoretical Chemistry
Yıl :
2020
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.0c07715
ISSN: 1089-5639
Sayı: 52
Cilt: 124
Sayfa: 10923-10936
12
Improving the Biodesulfurization of Crude Oil and Derivatives: A QM/MM Investigation of the Catalytic Mechanism of NADH-FMN Oxidoreductase (DszD)
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Sérgio F. Sousa , Joana F. M. Sousa , Ana C. C. Barbosa , Cleide E. Ferreira , Rui P. P. Neves , António J. M. Ribeiro , Pedro A. Fernandes , Maria João Ramos
Konu :
Physical and Theoretical Chemistry
Yıl :
2016
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.6b01536
ISSN: 1089-5639
Sayı: 27
Cilt: 120
Sayfa: 5300-5306
13
Dissociation Dynamics of Molecular Ions in High dc Electric Field
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Ivan Blum , Lorenzo Rigutti , François Vurpillot , Angela Vella , Aurore Gaillard , Bernard Deconihout
Konu :
Physical and Theoretical Chemistry
Yıl :
2016
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.6b01791
ISSN: 1089-5639
Sayı: 20
Cilt: 120
Sayfa: 3654-3662
14
Roles of Free Electrons and H2O2in the Optical Breakdown-Induced Photochemical Reduction of Aqueous AuCl4−
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Victoria Kathryn Meader , Mallory G. John , Collin J. Rodrigues , Katharine Moore Tibbetts
Konu :
Physical and Theoretical Chemistry
Yıl :
2017
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.7b05370
ISSN: 1089-5639
Sayı: 36
Cilt: 121
Sayfa: 6742-6754
15
Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Lianjun Zheng , Nicholas F. Polizzi , Adarsh R. Dave , Agostino Migliore , David N. Beratan
Konu :
Physical and Theoretical Chemistry
Yıl :
2016
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.6b00692
ISSN: 1089-5639
Sayı: 11
Cilt: 120
Sayfa: 1933-1943
16
Atmospheric Chemistry of (CF3)2CHOCH3, (CF3)2CHOCHO, and CF3C(O)OCH3
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Freja From Østerstrøm , Timothy J. Wallington , Mads P. Sulbaek Andersen , Ole John Nielsen
Yıl :
2015
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.5b08204
ISSN: 1089-5639
Sayı: 42
Cilt: 119
Sayfa: 10540-10552
17
Molecular Orbitals Support Energy-Stabilizing “Bonding” Nature of Bader’s Bond Paths
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Ignacy Cukrowski , Jurgens H. de Lange , Daniël M. E. van Niekerk , Thomas G. Bates
Konu :
Physical and Theoretical Chemistry
Yıl :
2020
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.0c02234
ISSN: 1089-5639
Sayı: 27
Cilt: 124
Sayfa: 5523-5533
18
Atmospheric Chemistry of Enols: The Formation Mechanisms of Formic and Peroxyformic Acids in Ozonolysis of Vinyl Alcohol
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Xiaoyang Lei , Weina Wang , Jiemiao Gao , Sainan Wang , Wenliang Wang
Konu :
Physical and Theoretical Chemistry
Yıl :
2020
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.0c01480
ISSN: 1089-5639
Sayı: 21
Cilt: 124
Sayfa: 4271-4279
19
New Cesium-Selective Hydrophilic Ligands:  UV Measures of Their Interactions toward Cs and Cs/Na Separation by Nanofiltration Complexation
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Frédéric Chitry , Stéphane Pellet-Rostaing , Laurence Nicod , Jean-Louis Gass , Jacques Foos , Alain Guy , Marc Lemaire
Yıl :
2000
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp994046u
ISSN: 1089-5639
Sayı: 17
Cilt: 104
Sayfa: 4121-4128
20
The NCO + NO Reaction Revisited:  Ab Initio MO/VRRKM Calculations for Total Rate Constant and Product Branching Ratios
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Rongshun Zhu , M. C. Lin
Yıl :
2000
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp002637a
ISSN: 1089-5639
Sayı: 46
Cilt: 104
Sayfa: 10807-10811
21
Intermolecular Reactivity Trends Using the Concept of Group Softness
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Sailaja Krishnamurty , Sourav Pal
Yıl :
2000
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp0010280
ISSN: 1089-5639
Sayı: 32
Cilt: 104
Sayfa: 7639-7645
22
Theoretical Study of the C2(1Σg+,3Πu) + H2O Reaction Mechanism
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Jia-Hai Wang , Ke-Li Han , Guo-Zhong He , Zhuangjie Li , Vernon R. Morris
Konu :
Physical and Theoretical Chemistry
Yıl :
2003
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp0345912
ISSN: 1089-5639
Sayı: 46
Cilt: 107
Sayfa: 9825-9833
23
Photodissociation of Bidentate Metal Complex Cations−Hydrogen Shift Reactions
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Haichuan Liu , Julong Sun , Shihe Yang
Konu :
Physical and Theoretical Chemistry
Yıl :
2003
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp034757z
ISSN: 1089-5639
Sayı: 30
Cilt: 107
Sayfa: 5681-5691
24
Two-Dimensional Correlation Infrared Spectroscopic Study ofN-Methylacetamide as a Function of Temperature
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
He Huang , Serghei Malkov , Michael Coleman , Paul Painter
Konu :
Physical and Theoretical Chemistry
Yıl :
2003
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp035008k
ISSN: 1089-5639
Sayı: 39
Cilt: 107
Sayfa: 7697-7703
25
A 1+1 Ionization Scheme for Sensitive Detection of the OH Radical†
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Chris McRaven , Janis Alnis , Brendan Furneaux , Neil Shafer-Ray
Konu :
Physical and Theoretical Chemistry
Yıl :
2003
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp0344545
ISSN: 1089-5639
Sayı: 37
Cilt: 107
Sayfa: 7138-7141
26
Infrared and Ultraviolet Spectroscopy of Jet-Cooledortho-,meta-, andpara-Diethynylbenzene†
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Jaime A. Stearns , Timothy S. Zwier
Konu :
Physical and Theoretical Chemistry
Yıl :
2003
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp035168w
ISSN: 1089-5639
Sayı: 49
Cilt: 107
Sayfa: 10717-10724
27
Aufbau Principle for Diffuse Electrons of Double-Shell Metal Ammonia Complexes: The Case of M(NH3)4@12NH3, M = Li, Be+, B2+
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Isuru R. Ariyarathna , Filip Pawłowski , Joseph Vincent Ortiz , Evangelos Miliordos
Konu :
Physical and Theoretical Chemistry
Yıl :
2019
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.9b07734
ISSN: 1089-5639
Sayı: 3
Cilt: 124
Sayfa: 505-512
28
Resonance Effects in the Raman Optical Activity Spectrum of Rh(en)33+
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Thomas Weymuth
Konu :
Physical and Theoretical Chemistry
Yıl :
2019
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/acs.jpca.9b06968
ISSN: 1089-5639
Sayı: 43
Cilt: 123
Sayfa: 9357-9370
29
Conformational Study of the Alanine Dipeptide at the MP2 and DFT Levels
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Rubicelia Vargas , Jorge Garza , Benjamin P. Hay , David A. Dixon
Yıl :
2002
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp013952f
ISSN: 1089-5639
Sayı: 13
Cilt: 106
Sayfa: 3213-3218
30
Comment on Molecular Mechanics for Chemical Reactions
Dergi Makalesi

Dergi Makalesi
Kaynak :
American Chemical Society
Yayıncı :
The Journal of Physical Chemistry A
Yazar(lar) :
Jan Florián
Yıl :
2002
The Journal of Physical Chemistry A
Yayıncı Web Sitesi Tam Metin
Kaydet
DOI : 10.1021/jp0135510
ISSN: 1089-5639
Sayı: 19
Cilt: 106
Sayfa: 5046-5047

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