SCF-MO computational analysis of the geometric conformation and charge distribution in picric acid and alkali picrate salts
Keyword(s):
SCF-MO computations were employed in a study of picric acid, the –1 picrate ion, and Li, Na, and K picrates. Atomic coordinates from crystallographic structural analyses were used as initial parameters in the computation of the minimum-energy conformations of each free molecule at the 6-31G level. The Mulliken charge numbers for each atom in the optimized model molecules were calculated at the 6-31G** level. The induction and resonance effects of the OX group (X = H, Li, Na, K) on the trinitrophenyl ring are discussed. It is demonstrated that molecular (electron) isodensity surfaces (MIDCOs) describe charge-density results nicely compatible with the point Mulliken charge numbers. Key words: picrates, SCF-MO, charge distribution.
Keyword(s):
2021 ◽
Vol 11
(6)
◽
pp. 13968-13981
2005 ◽
Vol 70
(10)
◽
pp. 1577-1588
2013 ◽
Vol 110
◽
pp. 443-449
◽
1998 ◽
Vol 54
(2)
◽
pp. 115-120
◽
2013 ◽
Vol 116
◽
pp. 546-555
◽