Ab initio SCF calculations of NO2-(H2O)n and NO3-(H2O)n clusters

Abstract

Ab initio self-consistent field calculations are performed on N02-(H20), and NO;(H20), (n = 1-3) clusters. Optimized geometries, t o t a l energies, binding energies, and net atomic charges are presented for various structures of the clusters.NMR has been employed to measure the orientational order parameters for the nematogenic homologous series trans-4-alkyl(4-cyanophenyl)cyclohexanes by studying the dipole-dipole splittings. The values of the order parameters are compared with those obtained by optical studies.

Ab initio studies of peroxynitrite anion-water complexes

“…The bond angles in ONOOare unaffected when the hydrogen bond is formed, similar to conclusions from NO2--(H20), HF/6-31G cal- culations [24] and Monte Carlo simulations [25]. cis ONOO-remains almost planar when water is bound to it, as does trans ONOO-.…”

Ab initio investigation on the ion‐associated species and process in Mg(NO3)2 solution

“…The correlative calculations with nitrate hydration have been presented for some years. [24][25][26] Nevertheless, the number of hydration is only 1-3 in their reports, while it is 3-6 even in very concentrated solution. 22 Thus, the calculations above can only provide the foundational theoretical models of hydrated nitrate but can not explain the experimental phenomena quantificationally.…”

Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions

“…In our design of new thiourea-anion host lattices, some simple trigonal planar anions that can easily form O...H--N acceptor hydrogen bonds such as CO~-, NO 3, HCO 3 and H2BO 3 have been used and the crystal structures of three thiourea bicarbonate complexes have been reported by us recently , part II of this series). The formation of hydrogen bonds between NO 3 and H20 has also been investigated by means of semiempirical and ab initio quantum mechanical methods (Shen, Xie, Schaefer & Deakyne, 1990;Lee, Keesee & Castleman, 1980;Howell, Sapse, Singman & Snyder, 1975). The formation of hydrogen bonds between NO 3 and H20 has also been investigated by means of semiempirical and ab initio quantum mechanical methods (Shen, Xie, Schaefer & Deakyne, 1990;Lee, Keesee & Castleman, 1980;Howell, Sapse, Singman & Snyder, 1975).…”