Title of article :
QTAIM, ELE, LOL and NBO investigations of the Cp2Sn=NHC complex
Author/Authors :
Samavata, Simin Department of Chemistry - Karaj Branch - Islamic Azad University, Karaj, Iran , Ghiasib, Reza Department of Chemistry - Karaj Branch - Islamic Azad University, Karaj, Iran , Mohtata, Bita Department of Chemistry - Karaj Branch - Islamic Azad University, Karaj, Iran , Kargar Behbahania, Farahnaz Department of Chemistry - East Tehran Branch - Islamic Azad University, Tehran, Iran
Abstract :
Abstract: In this study, quantum chemical calculations using MPW1PW91 method was applied to analyze of electronic structure of a carbene complex of stannocene, Cp2SnNHC. Natural population analysis (NPA) was used to calculate natural charges of atoms in the molecule. Natural Bond Orbital (NBO) analysis was illustrated electronic structure. Stabilization energies of several important donor-acceptor electron interactions were determined. Quantum theory of atoms in molecules analysis (QTAIM), Electron localization function (ELF) and Localized orbital locator (LOL) analyses were employed to illustrate the Sn=Ccarbene bond in this complex.
Keywords :
Carbene complex, Natural Bond Orbital (NBO) analysis ) , Carbene complex , Natural Bond Orbital (NBO) analysis , Electron localization function (ELF) , Localized orbital locator (LOL)
Journal title :
Iranian Journal of Organic Chemistry
