The shape of gaseous n-butylbenzene: Assessment of computational methods and comparison with experiments

Journal of Computational Chemistry

Volumn 32, Issue 8, 2011, Pages 1550-1560

  Halbert, Stéphanie ^a   Clavaguéra, Carine ^a   Bouchoux, Guy ^a,b  

^a LABORATOIRE HÉTÉROÉLÉMENTS ET COORDINATION   (France)

^b UNIVERSITÉ PARIS SACLAY   (France)

Author keywords

DFT, G3, and CBS methods; ionization; noncovalent interactions; rotational constants

Indexed keywords

B3LYP/6-31G; BASIS SETS; BUTYLBENZENE; CBS METHOD; CBS-QB3; COMPARISON WITH EXPERIMENTS; COMPOSITE METHOD; DISPERSION EFFECT; EXPLICIT TREATMENTS; FUNCTIONALS; GEOMETRICAL PARAMETERS; MULTIPHOTON IONIZATION; NONCOVALENT INTERACTIONS; RELATIVE ENERGIES; ROTATIONAL CONSTANTS;

AROMATIC HYDROCARBONS; BENZENE; GEOMETRY; PHOTOIONIZATION;

ELECTRIC CIRCUIT BREAKERS;

BENZENE DERIVATIVE; CATION; N BUTYLBENZENE; N-BUTYLBENZENE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; CONFORMATION; GAS;

BENZENE DERIVATIVES; CATIONS; GASES; MODELS, MOLECULAR; MOLECULAR CONFORMATION;

EID: 79953752172     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21733     Document Type: Article

References (33)

1. (a), Müller-Dethlefs, K.,;, Hobza, P., Chem Rev 2000, 100, 143
2. (b), Riley, K.E.,;, Pitonak, M.,;, Jurecka, P.,;, Hobza, P., Chem Rev 2010, 110, 5023.
3. DeYonker, N. J.,;, Grimes, T.,;, Yockel, S.,;, Dinescu, A.,;, Mintz, B.,;, Cundari, T. R.,;, Wilson, A. K. J., Chem Phys 2006, 125, 104111 and references cited therein.
4. (a), Zhao, Y.,;, Truhlar, D. G., Acc Chem Res 2008, 41, 157
5. (b), Schwabe, T.,;, Grimme, S., Acc Chem Res 2008, 41, 569.
6. (a) Gaussian 03, Revision B. 04, Frisch, M. J.,;, Trucks, G. W.,;, Schlegel, H. B.,;, Scuseria, G. E.,;, Robb, M. A.,;, Cheeseman, J. R.,;, Montgomery Jr., J. A.,;, Vreven, T.,;, Kudin, K. N.,;, Burant, J. C.,;, Millam, J. M.,;, Iyengar, S. S.,;, Tomasi, J.,;, Barone, V.,;, Mennucci, B.,;, Cossi, M.,;, Scalmani, G.,;, Rega, N.,;, Petersson, G. A.,;, Nakatsuji, H.,;, Hada, M.,;, Ehara, M.,;, Toyota, K.,;, Fukuda, R.,;, Hasegawa, J.,;, Ishida, M.,;, Nakajima, T.,;, Honda, Y.,;, Kitao, O.,;, Nakai, H.,;, Klene, M.,;, Li, X.,;, Knox, J. E.,;, Hratchian, H. P.,;, Cross, J. B.,;, Bakken, V.,;, Adamo, C.,;, Jaramillo, J.,;, Gomperts, R.,;, Stratmann, R. E.,;, Yazyev, O.,;, Austin, A. J.,;, Cammi, R.,;, Pomelli, C.,;, Ochterski, J. W.,;, Ayala, P. Y.,;, Morokuma, K.,;, Voth, G. A.,;, Salvador, P.,;, Dannenberg, J. J.,;, Zakrzewski, V. G.,;, Dapprich, S.,;, Daniels, A. D.,;, Strain, M. C.,;, Farkas, O.,;, Malick, D. K.,;, Rabuck, A. D.,;, Raghavachari, K.,;, Foresman, J. B.,;, Ortiz, J. V.,;, Cui, Q.,;, Baboul, A. G.,;, Clifford, S.,;, Cioslowski, J.,;, Stefanov, B. B.,;, Liu, G.,;, Liashenko, A.,;, Piskorz, P.,;, Komaromi, I.,;, Martin, R. L.,;, Fox, D. J.,;, Keith, T.,;, Al-Laham, M. A.,;, Peng, C. Y.,;, Nanayakkara, A.,;, Challacombe, M.,;, Gill, P. M., W.;, Johnson, B.,;, Chen, W.,;, Wong, M. W.,;, Gonzalez, C.,;, Pople, J. A., Gaussian, Inc. Pittsburgh PA, 2003
7. (b) Gaussian 09, Revision A.02, Frisch, M. J.,;, Trucks, G. W.,;, Schlegel, H. B.,;, Scuseria, G. E.,;, Robb, M. A.,;, Cheeseman, J. R.,;, Scalmani, G.,;, Barone, V.,;, Mennucci, B.,;, Petersson, G. A.,;, Nakatsuji, H.,;, Caricato, M.,;, Li, X.,;, Hratchian, H. P.,;, Izmaylov, A. F.,;, Bloino, J.,;, Zheng, G.,;, Sonnenberg, J. L.,;, Hada, M.,;, Ehara, M.,;, Toyota, K.,;, Fukuda, R.,;, Hasegawa, J.,;, Ishida, M.,;, Nakajima, T.,;, Honda, Y.,;, Kitao, O.,;, Nakai, H.,;, Vreven, T.,;, Montgomery, J. A. Jr.,;, Peralta, J. E.,;, Ogliaro, F.,;, Bearpark, M.,;, Heyd, J. J.,;, Brothers, E.,;, Kudin, K. N.,;, Staroverov, V. N.,;, Kobayashi, R.,;, Normand, J.,;, Raghavachari, K.,;, Rendell, A.,;, Burant, J. C.,;, Iyengar, S. S.,;, Tomasi, J.,;, Cossi, M.,;, Rega, N.,;, Millam, J. M.,;, Klene, M.,;, Knox, J. E.,;, Cross, J. B.,;, Bakken, V.,;, Adamo, C.,;, Jaramillo, J.,;, Gomperts, R.,;, Stratmann, R. E.,;, Yazyev, O.,;, Austin, A. J.,;, Cammi, R.,;, Pomelli, C.,;, Ochterski, J. W.,;, Martin, R. L.,;, Morokuma, K.,;, Zakrzewski, V. G.,;, Voth, G. A.,;, Salvador, P.,;, Dannenberg, J. J.,;, Dapprich, S.,;, Daniels, A. D.,;, Farkas, O.,;, Foresman, J. B.,;, Ortiz, J. V.,;, Cioslowski, J.,;, Fox, D. J.,; Gaussian, Inc., Wallingford CT, 2009.
8. Becke, A. D., J Chem Phys 1993, 98, 5648.
9. Zhao, Y.,;, Truhlar, D. G., Theor Chem Acc 2008, 120, 215.
10. Grimme, S. J., Chem Phys 2006, 124, 034108.
11. (a), Schwabe, T.,;, Grimme, S., Phys Chem Chem Phys 2007, 9, 3397
12. (b), Becke, A. D., J Chem Phys 1997, 107, 8554
13. (c), Grimme, S., J Comput Chem 2004, 25, 1463.
14. (a), Curtiss, L. A.,;, Raghavachari, K.,;, Redfern, P. C.,;, Rassolov, V.,;, Pople, J. A., J Chem Phys 1998, 109, 7764
15. (b), Baboul, A.,;, Curtiss, L. A.,;, Redfern, P. C.,;, Raghavachari, K., J Chem Phys 1999, 110, 7650
16. (c), Curtiss, L. A.,;, Redfern, P. C.,;, Raghavachari, K.,;, Rassolov, V.,;, Pople, J. A., J Chem Phys 1999, 110, 4703
17. (d), Curtiss, L. A.,;, Raghavachari, K., Theor Chem Acc 2002, 108, 61.
18. (a), Ochterski, J. W.,;, Petersson, G. A.,;, Montgomery, J. A., J Chem Phys 1996, 104, 2598
19. (b), Montgomery, J. A.,;, Frish, M. J.,;, Ochterski, J. W.,;, Petersson, G. A., J Chem Phys 1999, 110, 2822
20. (c), Montgomery, J. A.,;, Frish, M. J.,;, Ochterski, J. W.,;, Petersson, G. A., J Chem Phys 2000, 112, 6532.
21. Pitzer, K. S.,;, Gwinn, W. D., J Chem Phys 1942, 10, 428.
22. Hopkins, B.,;, Powers, D. E.,;, Smalley, R. E., J Chem Phys 1980, 72, 5039.
23. Hopkins, B.,;, Powers, D. E.,;, Mukamel, S.,;, Smalley, R. E., J Chem Phys 1980, 72, 5049.
24. Grunewald, G. L.,;, Creese, M. W.,;, Weintraub, H. J. R., J Comput Chem 1988, 9, 315.
25. Dickinson, J. A.,;, Joireman, P. W.,;, Kroemer, R. T.,;, Robertson, E. G.,;, Simons, J. P., J Chem Soc Faraday Trans 1997, 93, 1467.
26. Borst, D. R.,;, Joireman, P. W.,;, Pratt, D. W.,;, Robertson, E. G.,;, Simons, J. P., J Chem Phys 2002, 116, 7057.
27. Mate, B.,;, Suenram, R. D.,;, Lugez, C., J Chem Phys 2000, 113, 192.
28. Tong, X.,;, Ford, M. S.,;, Dessent, C. E. H.,;, Muller-Dethlefs, K., J Chem Phys 2003, 119, 12908.
29. Ford, M. S.,;, Tong, X.,;, Dessent, C. E. H.,;, Muller-Dethlefs, K., J Chem Phys 2003, 119, 12914.
30. Patey, M. D.,;, Dessent, C. E. H., J Phys Chem A 2002, 106, 4623.
31. Tong, X.,;, Cerny, J.,;, Muller-Dethlefs, K.,;, Dessent, C. E. H., J Phys Chem A 2008, 112, 5866.
32. Clavaguéra, C.,;, Piuzzi, F.,;, Dognon, J. P., (2009) J Phys Chem B 2009, 113, 16443.
33. Cioslowski, J., J Am Chem Soc 1989, 111, 8333.