Quantum Chemical Investigation of the Structure and Chemical Shifts of AT1 Antagonists V8, V12 and BZI8

Abstract

Abstract:

Starting from the structures of Mavromoustakos´ molecular dynamics and Monte Carlo simulations, the equilibrium geometry structures and the vibrational frequencies of the SARTANS group AT1 antagonists V8, V12 and BZI8 were calculated at the B3LYP/6-31G(d) level, and the chemical shifts of the protons were calculated by B3LYP-GIAO method with the basis set of 6-311G(d, p). The computational results were found in reasonable agreement with the NMR experimental data of ROE and the ¹H spectrum. Few differences were found between the structures of Mavromoustakos´s and ours´. It is postulated that both the structures obtained are reasonable. With superimposition of the optimized structure, there is similarity in the biphenyl imidazole rings of the three molecules belonging to SARTANS group.

Key words: quantum chemical calculation, chemical shift, DFT, AT1 antagonists

CLC Number:

O641.12

ZHANG Hui-ting1,2*, WANG Lin1,2, WEI Jia1,2, HE Hong-qing1, YANG Ming-hui1. Quantum Chemical Investigation of the Structure and Chemical Shifts of AT1 Antagonists V8, V12 and BZI8[J]. Chinese Journal of Magnetic Resonance, 2007, 24(4): 519-525.

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