Partial atomic charges calculation in nitrobenzenes
Source abstract
Abstract
Abstract Reported in this communication is a simple procedure for calculating partial atomic charges, which is based on the electronegativity equallization principle. It has been used to study a total of 41 nitrobenzenes and the results obtained from it and ab initio method were copmpared. Very good correlations were found between them and the relevant parameters were given.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Crystallography and molecular interactions · Chemical Thermodynamics and Molecular Structure · Energetic Materials and Combustion
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (18)
Show source-provided references
1. Fliszar S. · 198310.1007/978-1-4612-5575-8 ↗
2. Sanderson R. T. · 1987
3. Mortier W. J. · J. Am. Chem. Soc. · 1988 · 108
4. Sen K. D. · 1987 · 66
5. 10.1021/ja00316a02010.1021/ja00316a020 ↗
6. 10.1002/anie.19850687110.1002/anie.198506871 ↗
7. 10.1021/j100115a01810.1021/j100115a018 ↗
8. Shen E-Z · Acta Chimica Sinica · 1996 · 54 · 152
9. Yang Z-Z. · Science in China · 1995 · 25 · 126
10. 10.1002/prep.1987012020610.1002/prep.19870120206 ↗
11. Pauling L. · 1960
12. 10.1021/ja00364a00510.1021/ja00364a005 ↗
13. 10.1016/0166-1280(92)80024-G10.1016/0166-1280(92)80024-G ↗
14. 10.1039/p298700000s110.1039/p298700000s1 ↗
15. 10.1107/S056774087900924910.1107/S0567740879009249 ↗
16. Binkley J. S. · 1982
17. Allinger N. L. · J. Am. Chem. Soc. · 1989 · 111 · 8551, 8566, 857
18. 10.1016/0009-2614(90)85118-V10.1016/0009-2614(90)85118-V ↗