Study of the interaction between aniline and CH3CN, CH3Cl and CH3F

Theoretical Chemistry Accounts

Volumn 128, Issue 4, 2011, Pages 531-539

  Cabaleiro Lago, Enrique M ^a   Rodríguez Otero, Jesús ^a   Peña Gallego, Ángeles ^a  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

Author keywords

Ab initio calculations; Aniline heterodimers; CH interaction; Dispersion; Intermolecular interactions

Indexed keywords

EID: 79952194155     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-010-0789-4     Document Type: Article

References (36)

1. Hobza P, Zaradnik R (1988) Intermolecular complexes: the role of van der Waals systems in physical chemistry and the biodisciplines. Elsevier, Amsterdam.
2. Meyer EA, Castellano RK, Diederich F (2003) Angew Chem Int Ed 42: 1210-1250.
3. Nishio M, Hirota M, Umezawa Y (1998) The ch/[pi] interaction: evidence, nature and consequences. Wiley, New York.
4. Tsuzuki S, Uchimaru T (2006) Curr Org Chem 10: 745-762.
5. Ma JC, Dougherty DA (1997) Chem Rev 97: 1303-1324.
6. See special issue dedicated to stacking interactions (2008) PCCP 10.
7. Brutschy B (2000) Chem Rev 100: 3891-3920.
8. Kim KS, Tarakeshwar P, Lee JY (2000) Chem Rev 100: 4145-4185.
9. Cabaleiro-Lago EM, Rodríguez-Otero J, Peña-Gallego A (2008) J Phys Chem A 112: 6344-6350.
10. Cabaleiro-Lago EM, Rodríguez-Otero J, Peña-Gallego A (2008) J Chem Phys 129: 084305.
11. Cabaleiro-Lago E, Peña-Gallego A, Rodríguez-Otero J (2008) J Chem Phys 128: 194311.
12. Lu Y-X, Zou J-W, Wang Y-H, Yu Q-S (2007) Int J Quantum Chem 107: 1479-1486.
13. Gung BW, Amicangelo JC (2006) J Org Chem 71: 9261-9270.
14. Lee EC, Hong BH, Lee JY, Kim JC, Kim D, Kim Y, Tarakeshwar P, Kim KS (2005) J Am Chem Soc 127: 4530-4537.
15. Nakanaga T, Buchhold K, Ito F (2002) Chem Phys 277: 171-178.
16. Hermida-Ramon JM, Pena-Gallego A, Martinez-Nunez E, Fernandez-Ramos A, Cabaleiro-Lago EM (2000) J Mol Struct (Theochem) 497: 105-113.
17. Chowdhury PK, Sugawara K, Nakanaga T, Takeo H (1998) Chem Phys Lett 285: 77-82.
18. NIST computational chemistry comparison and benchmark database, NIST standard reference database number 101 release 15a, April 2010, editor: Russell d. Johnson III. http://cccbdb. Nist. Gov.
19. Chalasinski G, Szczesniak MM (2000) Chem Rev 100: 4227-4252.
20. Boys SF, Bernardi F (1970) Mol Phys 18: 553-566.
21. Sherill CD (2009) Rev Comput Chem 26: 1-38.
22. Cabaleiro-Lago E, Ríos MA (2000) J Chem Phys 112: 2155-2163.
23. Stone AJ (1996) The theory of intermolecular forces. Clarendon, Oxford.
24. Elrod MJ, Saykally RJ (1994) Chem Rev 94: 1975-1997.
25. Ahlrichs R, Bär M, Häser M, Horn H, Kölmel C (1989) Chem Phys Lett 162: 165-169.
26. Weigend F, Häser M (1997) Theor Chem Acc 97: 331-340.
27. Weigend F, Häser M, Patzelt H, Ahlrichs R (1998) Chem Phys Lett 294: 143-152.
28. Halkier A, Klopper W, Helgaker T, Jørgensen P, Taylor PR (1999) J Chem Phys 111: 9157-9167.
29. Tauer TP, Derrick ME, Sherrill CD (2005) J Phys Chem A 109: 191-196.
30. Jeziorski B, Moszynski R, Szalewicz K (1994) Chem Rev 94(7): 1887-1930.
31. Bukowski R, Cencek W, Jankowski P, Jeziorska M, Jeziorski B, Kucharski SA, Lotrich VF, Misquitta AJ, Moszynski R, Patkowski K, Podeszwa R, Rybak S, Szalewicz K, Williams HL, Wheatley RJ, Wormer PES, Zuchowski PS sapt2006: An Ab initio program for Many-Body symmetry-adapted perturbation theory calculations of intermolecular interaction energies sequential and parallel versions. See http://wwwphysicsudeledu/~szalewic/SAPT/indexhtml.
32. Misquitta AJ, Podeszwa R, Jeziorski B, Szalewicz K (2005) J Chem Phys 123: 214103.
33. Dalton, a molecular electronic structure program, release 2. 0 (2005). See http://www. Kjemi. Uio. No/software/dalton/dalton. html.
34. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, 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 JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, revision C02. Gaussian Inc, Wallingford.
35. Cabaleiro-Lago EM, Ríos MA (1997) J Phys Chem A 101: 8327-8333.
36. Cabaleiro-Lago EM, Hermida-Ramón JM, Peña-Gallego A, Martínez-Núñez E, Fernández-Ramos A (2000) J Mol Struct (Theochem) 498: 21-28.