DFT STUDIES ON THE TETRANUCLEAR CUBANE COMPLEX [Ni4(ampd)4(Cl4)]В·MeCN
G. Abbas1, M. Al Rashida2, A. Irfan3, U. Ali Rana4, I. Shakir4
1Interdisciplinary Research Centre in Biomedical Materials COMSATS Institute of Information Technology, Lahore, Pakistan
abbas191@gmail.com
2Forman Christian College University, Lahore, Pakistan
mariya-al-rashida83@yahoo.com
3King Khalid University, Abha, Saudi Arabia
irfaahmad@gmail.com
4College of Engendering, King Sand university, Riyadh, Saudi Arabia
ranausmanalii4u@gmail.com.
Ключевые слова: Ni(II) cubane, 2-amino-2-methyl-2,3-propandiol, single crystal X-ray crystallography, density functional theory, time-dependent density functional theory
Страницы: 36-42
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация
Density functional theory (DFT) is used to investigate the structural properties of Ni(II) cubane [Ni4(ampdH)4Cl4]·MeCN. The structural features and ground state geometry calculations are computed at the B3LYP/6-31G* (LANL2DZ) level of theory. We shed light on the highest occupied molecular orbital and lowest unoccupied molecular orbital. The absorption spectrum is calculated using time-dependent DFT. The absorption wavelengths are calculated using different functionals, i.e., pw91pw91, B3LYP, BHandHLYP, CAM-B3LYP, LC-BLYP, and M06. The LC-BLYP is in good agreement with the experimental data.
|
