Structural analysis and electronic properties of transition metal ions (Ni 2+, Fe 2+, Mn + and Co plus ) with psoralen biomolecule as an anticancer drug

被引：3
|
作者：
Alirezapour, Fahimeh [1 ]
Keshavarz, Yasaman [1 ]
Minaeifar, Amir Abbas [1 ]
Khanmohammadi, Azadeh [1 ]
机构：
[1] Payame Noor Univ PNU, Dept Chem, POB 193954697, Tehran, Iran
来源：
JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2023年 / 986卷
关键词：
Psoralen; Cation-; n; DFT; AIM; NBO; CATION-PI INTERACTIONS; AB-INITIO; HYDROGEN-BOND; NONCOVALENT INTERACTIONS; DENSITY FUNCTIONALS; MOLECULAR-STRUCTURE; ANTICANCER DRUG; COMPLEXES; CHARACTER; ATOMS;
D O I：
10.1016/j.jorganchem.2022.122606
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Structural analysis and electronic properties of transition metal ions (Ni2+, Fe2+, Mn+ and Co+) with psoralen biomolecule as an anticancer drug are investigated in a study. The objective of the current work is to evaluate the cation- π interactions on the selected complexes by energetic, electronic, geometric, spectroscopic and topological parameters. To gain more insight into the stability and reactivity of the considered complexes, the properties of molecular orbitals such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and their energy gap are analyzed. The aromaticity of aromatic rings during the complexation is estimated by a geometry-based index.
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页数：8
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