The structure and conformation analysis of N-2-fluorobenzoyl-N′-2- methoxyphenylthiourea

Journal of Molecular Structure: THEOCHEM

Volumn 715, Issue 1-3, 2005, Pages 117-124

  Weiqun, Zhou ^a   Baolong, Li ^a   Yang, Cao ^a   Yong, Zhang ^a   Xujie, Lu Lude Yang ^b  

^a SOOCHOW UNIVERSITY   (China)

^b NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Benzoylthiourea; Conformer; Crystal structure; DFT; Hydrogen bonds; Spectra

Indexed keywords

BENZENE DERIVATIVE; HYDROGEN;

ARTICLE; CHEMICAL INTERACTION; CONFORMATIONAL TRANSITION; CORRELATION ANALYSIS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; GEOMETRY; HYBRIDIZATION; HYDROGEN BOND; INFRARED SPECTROSCOPY; NUCLEAR MAGNETIC RESONANCE; PARAMETER; VIBRATION; X RAY DIFFRACTION;

EID: 14044258589     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.09.058     Document Type: Article

References (21)

1. M. Sosa-Albertus, and M. Piris J. Mol. Struct. 598 2001 261
2. C.C. Chambers, E.F. Archibong, A. Jabalameli, R.H. Sullivan, D.J. Giesen, C.J. Cramer, and D.G. Truhlar J. Mol. Struct. (Theochem) 425 1998 61
3. D.C. Zhang, Y.Q. Zhang, Y. Cao, and B. Zhao Acta Crystallogr. C52 1996 1716
4. Y. Cao, B. Zhao, Y.Q. Zhang, and D.C. Zhang Acta Crystallogr. C52 1996 1772
5. A. Dago, M.A. Simonov, E.A. Pobedimskaya, A. Macias, and A. Martin Kristallografiya 33 1988 1021
6. A. Dago, Y. Shepelev, F. Fajardo, F. Alvarez, and R. Pomés Acta Crystallogr. C45 1989 1192
7. K.R. Koch, C. Sacht, and S. Bourne Inorg. Chim. Acta 232 1995
8. W. Kaminsky, K.I. Goldberg, and D.X. West J. Mol. Struct. 605 2002 9
9. T. Pluta, and A.J. Sadlej J. Chem. Phys. 114 2001 136
10. W.Q. Zhou, Ch. Xie, Zh. Jin, and Z.M. Jin Powder Diffract. 17 3 2002 238
11. W.Q. Zhou, Zh.J. Zhang, Zh. Jin, and Z.M. Jin Powder Diffract. 17 3 2002 241
12. W.Q. Zhou, K.Sh. Leng, Y. Zhang, and L.D. Lu Leng J. Mol. Struct. 657 2003 215
13. SIR97: A. Altomare, A. Burla, M. Camalli, M. Cascarano, G. Giacovazzo, C. Guagliardi, A. Moliterni, G. Polidori, and R. Spagna J. Appl. Crystallogr. 32 1999 115 119
14. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN98, Rev. A.6 (program and manual), Gaussian Inc., Pittsburgh, PA, 1998.
15. W.J. Hehre, L. Radom, P.R. Schleyer, and J.A. Pople Ab Initio Molecular Orbital Theory 1986 Wiley New York
16. L. Bencivenni, S. Nunziante Cesaro, and A. Pieretti Vib. Spectrosc. 18 1998 91
17. J.B. Foresman, and A. Frisch Exploring Chemistry with Electronic Structure Methods Second ed. 1996 Gaussian Inc Pittsburg, PA
18. M. Kofranek, T. Kovar, H. Lischka, and A. Karpfen J. Mol. Struct. (Theochem) 259 1992 181
19. T. Sundius Vib. Spectrosc. 29 2002 89
20. J. Fabian, G.A. Rosquete, and L.A. Montero-Cabrera J. Mol. Struct. (Theochem) 469 1999 163
21. Lj. Pejov, V. Stefov, and B. Šoptrajanov Vib. Spectrosc. 19 1999 435