Vibrational and Quantum Chemical Study of Triphenylantimony(V)‐o‐salicylate

Abstract

A complete normal coordinate analysis was performed by two different methods: a classical Wilson G-F matrix method and the semi-empirical molecular orbital PM3 method, for a five coordinate non rigid triphenyl antimony diester SbPh3(O2CR)2,[R=C6H4OH-o], known to be a bioactive molecule. The study of vibrational spectra suggested that the title compound might have secondary bonding interaction between the central antimony atom and the carbonyl oxygen atoms. The atomic charge distribution, geometry optimization and thermochemistry, were also calculated by PM3 method, which help in finding the potential sites of the title compound.

Vibrational and Quantum Chemical Study of Triphenylantimony (V) Benzilate SbPh3 [O2CC (OH) Ph2]2

“…We have used Urey Bradley force field [9] in our calculations, which takes into account both bonded, and nonbonded interactions and internal tensions. For the assignments, the force constants were initially transferred from our earlier work and literature [13][14][15][16][17][18][19][20] and were further refined by least square fit method to provide best match with the observed FT-IR spectra. In the assignment of the normal modes, as given in Table I, only the dominant potential energies distributions (PED's) are considered.…”

An investigation on structural, vibrational and nonlinear optical behavior of 4b,9b-dihydroxy-7,8-dihydro-4bH-Indeno[1,2-b] Benzofuran-9,10(6H,9bH)-dione: A DFT study

“…Values of all bond angles are given in table S1 in SI and all are in accordance with the reported by others as well as by our previous work. [16][17][18][19][20][21] The torsional strain in five member rings R1 and R3 also arises due to the decrease in lateral distance between the bonds on two adjacent carbon atoms. The repulsive interaction between the electrons of the bonds increases which causes a decrease in bond angle.…”