The role of torsional motion on the properties of propiolic acid and its H/D isotopic analogs: A density functional study using SCTST and a full anharmonic VPT2 model

Chemical Physics Letters

Volumn 646, Issue , 2016, Pages 168-173

  Shiekh, Bilal Ahmad ^a   Kaur, Damanjit ^a  

^a GURU NANAK DEV UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; EQUILIBRIUM CONSTANTS; ISOMERS; ISOTOPES; QUANTUM CHEMISTRY; QUANTUM THEORY; RATE CONSTANTS;

CONFORMATIONAL ISOMERIZATION; CORRESPONDING SOLUTIONS; DENSITY-FUNCTIONAL STUDY; ELECTRONIC STRUCTURE CALCULATIONS; REACTION COORDINATES; TRANSITION STATE THEORIES; VIBRATIONAL ANHARMONICITY; VIBRATIONAL PERTURBATION THEORY;

PERTURBATION TECHNIQUES;

EID: 84957013635     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2016.01.015     Document Type: Article

References (42)

1. K. Okuma, M. Koda, S. Maekawa, K. Shioji, T. Inoue, T. Kurisaki, H. Wakita, and Y. Yokomori Org. Biomol. Chem. 4 2006 2745
2. W. Wei, J. Wen, D. Yang, M. Guo, Y. Wang, J. You, and H. Wang Chem. Commun. 51 2015 768
3. W. Fu, M. Zhu, G. Zou, C. Xu, Z. Wang, and B. Ji J. Org. Chem. 80 2015 4766
4. R. O'Kennedy, and R.D. Thomas Coumarins, Biology, Applications and Mode of Action 1997 Wiley New York
5. C. Baily, C. Bal, S. Barbier, S. Combes, J.P. Finet, M.P. Hildebrand, V. Peyrot, and N. Wattez J. Med. Chem. 46 2003 5437
6. T. Taechowisan, C. Lu, Y. Shen, and S. Lumyong J. Cancer Res. Ther. 3 2007 86
7. W.H. Miller Faraday Discuss. Chem. Soc. 62 1977 40
8. W.H. Miller J. Chem. Phys. 62 1975 1899
9. W.H. Miller, R. Hernandez, N.C. Handy, D. Jayatilaka, and A. Willetts Chem. Phys. Lett. 172 1990 62
10. W.H. Miller J. Am. Chem. Soc. 101 1979 6810
11. R. Hernandez, and W.H. Miller Chem. Phys. Lett. 214 1993 129
12. J. Bloino, M. Biczysko, and V. Barone J. Chem. Theory Comput. 8 2012 1015
13. W.H. Miller J. Phys. Chem. A 102 1998 793
14. T.L. Nguyen, and J.F. Stanton J. Phys. Chem. A 118 2014 4918
15. T.L. Nguyen, J.F. Stanton, and J.R. Barker Chem. Phys. Lett. 499 2010 9
16. V. Saheb, and N.Y. Pourhaghighi J. Phys. Chem. A 118 2014 9941
17. V. Saheb J. Phys. Chem. A. 119 2015 4711
18. T.L. Nguyen, B.C. Xue, R.E. Weston, J.R. Barker, and J.F. Stanton J. Phys. Chem. Lett. 3 2012 1549
19. T.L. Nguyen, J.F. Stanton, and J.R. Barker J. Phys. Chem. A 115 2011 5118
20. T.L. Nguyen, and J.F. Stanton J. Phys. Chem. A 2015 10.1021/acs.jpca.5b00997
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, J.E. Peralta Jr., F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox Gaussian 09, Revision A.02 2009 Gaussian, Inc. Wallingford, CT
22. C. Lee, W. Yang, and P.G. Parr Phys. Rev. B 37 1988 785
23. A.D. Becke J. Chem. Phys. 98 1993 5648
24. R.A. Kendell, T.H. Dunning, and R.J. Harrison J. Chem. Phys. 96 1992 6796
25. SNSD Basis Set Downloaded from the Site, Dreamslab.sns.it/?pag=downloads.
26. V. Barone J. Phys. Chem. A 108 2004 4146
27. V. Barone Chem. Phys. Lett. 383 2004 528
28. P. Carbonniere, T. Lucca, C. Pouchan, N. Rega, and V. Barone J. Comput. Chem. 26 2005 384
29. F. Vazart, D. Calderini, D. Skouteris, C. Latouche, and V. Barone J. Chem. Theory Comput. 11 2015 1165
30. V. Barone J. Chem. Phys. 122 2005 01412081
31. I.M. Mills K.N. Rao, C.W. Mathews, Molecular Spectroscopy: Modern Research vol. 1 1972 Academic Press New York 115
32. V. Barone, J. Bloino, C.A. Guido, and F. Lipparini Chem. Phys. Lett. 496 2010 157
33. X. Yang, and K. Liu Modern Trends in Chemical Reaction Dynamics, Experiment and Theory (Part-1), Advanced Series in Physical Chemistry vol. 14 2004 World Scientific River Edge, NJ
34. T. Baer, and W.L. Hase Unimolecular Reaction Dynamics. Theory and Experiments 1996 Oxford University Press New York and Oxford
35. W. Forest Theory of Unimolecular Reactions 1973 Academic Press New York and London
36. F. Wang, and D. Landau Phys. Rev. Lett. 86 2001 2050
37. M. Basire, P. Parneix, and F. Calvo J. Chem. Phys. 129 2008 081101
38. MultiWell-2014.1 Software, 2014, designed and maintained by J.R. Barker with contributors N.F. Ortiz, J.M. Preses, L.L. Lohr, A. Maranzana, P.J. Stimac, T.L. Nguyen, T.J.D. Kumar, University of Michigan, A. Arbor, MI, http://aoss.engin.umich.edu/multiwell.
39. J.R. Barker Int. J. Chem. Kinet. 33 2001 232
40. M.J. Cohen, N.C. Handy, R. Hernandez, and W.H. Miller Chem. Phys. Lett. 192 1992 407
41. D.G. Truhlar, and A.D. Isaacson J. Chem. Phys. 94 1991 357
42. T.L. Nguyen, and J.R. Barker J. Phys. Chem. A 114 2010 3718