A Computational Understanding of Solvent Effect on the Structure, Electronic, Thermochemical, and Spectroscopic Properties of Ni(η2‐C6H4)(H2PCH2CH2PH2) Complex. Issue 8 (20th June 2017)

• Record Type: Journal Article
• Authors: Shabani, Mozhdeh; Ghiasi, Reza; Yousefi, Mohammad; Ketabi, Sepideh
• Is Part Of: Journal of the Chinese Chemical Society. Volume 64:Issue 8(2017:Aug.)
• Page Start: 925
• Page End: 933
• Publication Date: 2017-06-20
• Subjects: Benzyne complexes -- Solvent effect -- Monte Carlo simulations -- NBO analysis -- Kirkwood–Bauer–Magat (KBM) equation; Chemistry -- Periodicals; Electronic journals; 540.5
• DOI: 10.1002/jccs.201700071
• Languages: English
• ISSNs: 0009-4536

Abstract

Abstract : Here we report the density functional calculations of the molecular parameters including the energy, geometries, electric dipole moments, vibrational IR frequencies, and 1 H and 13 C NMR chemical shifts of Ni(η 2 ‐C6 H4 )(H2 PCH2 CH2 PH2 ) (a benzyne complex). Based on the polarizable continuum model (PCM), the effect of polarity of the solvent on these parameters was explored. The wavenumbers of υ(C1–C2) as well as the 1 H and 13 C NMR chemical shift values of complex in various solvents were calculated and correlated with the Kirkwood–Bauer–Magat equation (KBM), the solvent acceptor numbers (ANs), and the linear solvation energy relationship (LSER). The bonding interaction between the benzyne and Ni(H2 PCH2 CH2 PH2 ) fragment was analyzed by means of the energy decomposition analysis (EDA). The character of the Ni–C bonds of the molecules was analyzed by natural bond orbital (NBO) analysis. Also, Monte Carlo simulations were used for the calculation of the total energy and solvation free energy of the complex in water. Abstract : Density functional calculations of molecular parameters including the energy, geometries, electric dipole moments, vibrational IR frequencies, and 1 H and 13 C NMR chemical shifts are reported for Ni(η 2 ‐C6 H4 )(H2 PCH2 CH2 PH2 ) (a benzyne complex).