DFT investigation of stability, electronic and optical properties of coordination of C20 corannulene to Fe(CO)4

被引：3
|
作者：
Bijani, Dorna [1 ]
Ghiasi, Reza [2 ]
Baniyaghoob, Sahar [1 ]
机构：
[1] Islamic Azad Univ, Dept Chem, Sci & Res Branch, Tehran, Iran
[2] Islamic Azad Univ, Dept Chem, East Tehran Branch, Tehran, Iran
来源：
INORGANIC CHEMISTRY COMMUNICATIONS | 2023年 / 153卷
关键词：
C20; corannulene; Fe(CO)4; Independent gradient model (IGM); Polarizability; First hyperpolarizability); Direct current second harmonic generation; (DCSHG); C-20; BOWL; FULLERENE; IRON; PRINCIPLE; CISPLATIN; CLUSTERS; GA;
D O I：
10.1016/j.inoche.2023.110793
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Four coordination modes of Fe(CO)4 fragment to C20-corannulene were optimized at the mPW1PW91/6-311G(d, p) and B3LYP*/6-311G(d,p) levels of theory. Energetic stability of these isomers were illustrated. The interaction of between C20 and Fe(CO)4 fragments was evaluated with independent gradient model (IGM). Dipole moment values, polarizability parameters and non-linear optical properties of these complexes were investigated at mPW1PW91/6-311G(d,p)//B3LYP*/6-311G(d,p) levels. The incident-frequency (omega) effect was illustrated on the polarizability and first hyperpolarizability at applied frequencies of 694.56 nm with direct current second harmonic generation (DCSHG). Natural bond orbital analysis computations were employed for clarification the characterizations of Fe-C bonds.
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收藏
页数：8
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