Hydrogen bonds: First quantitative agreement between electrostatic potential calculations from experimental X-(X + N) and theoretical ab initio SCF models

Journal of the American Chemical Society

Volumn 118, Issue 10, 1996, Pages 2501-2502

  Espinosa, E ^a,b   Lecomte, C ^a   Ghermani, N E ^a   Devemy J ^c   Rohmer, M M ^c   Benard M ^c   Molins, E ^b  

^a Nancy University CNRS   (France)

^b INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

^c UNIVERSITÉ DE STRASBOURG   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ARGININE;

ARTICLE; DRUG STRUCTURE; MOLECULAR DYNAMICS; THEORY; THERMODYNAMICS;

EID: 0029966107     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja953193c     Document Type: Article

References (9)

1. Souhassou. M.; et al. J. Am. Chem. Soc. 1992, 114, 2371.
2. Aoki, K.; Nagano, K.; Iitaka, Y. Acta Crystallogr. 1971, B27, 11.
3. Pullman, A.; Berthod, H. Theor. Chim. Acta 1978, 48, 269.
4. Berthod, H.; Pullman, A. Chem. Phys. Lett. 1977, 46, 249.
5. Hansen, N. K.; Coppens, P. Acta Crystallogr. 1978, A34, 909.
6. Ghermani, N. E.; Lecomte, C.; Bouhmaida, N. Z. Naturforsch. 1993, A48, 91.
7. Port, G. N. J.; Pullman, A. Int. J. Quantum Chem., Quantum Biol. Symp. 1974, 1, 21.
8. Luque, F. J.; Illas, F.; Orozco, M. J. Comput. Chem. 1990, 11, 416 and references therein.
9. Luque, F. J.; Orozco, M.; Illas, F.; Rubio, J. J. Am. Chem. Soc. 1991, 113, 5203.