Theoretical Study of a Hybrid Organic-Inorganic Heteropolyoxometalate Compound

被引：1

作者：

Harchani, Ali ^{[1
]}

Haddad, Amor ^{[2
]}

机构：

[1] Univ Monastir, Fac Sci Monastir, Lab Mat Cristallochim & Thermodynam Appl, Monastir 5000, Tunisia

[2] Univ Tunis Manar, Fac Sci Tunis, Lab Mat Cristallochim & Thermodynam Appl, Tunis 2092, Tunisia

来源：

CRYSTALLOGRAPHY REPORTS | 2021年 / 66卷 / 06期

关键词：

NONLINEAR-OPTICAL PROPERTIES; AB-INITIO; CRYSTAL; SERIES; MO; CR;

D O I：

10.1134/S1063774521060134

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Large study of theoretical calculations for the hybrid organic-inorganic heteropolyoxometalate (C6H8N)(5)[HAs2Mo6O26(H2O)].3H(2)O (1) is reported. The results of theoretical studies, allowed analyzing electronic structure, polarity, electrophilic and nucleophilic reactivity of 1, as well as its flexibility and investigations of thermodynamic properties of 1 were performed. The molecular modelling shows a good reactivity for the compound. The system is an insulator and the high value of its dipole might indicate high polarity of compound. The thermodynamic properties showed a large difference between the variation of enthalpy, entropy and heat capacity energies.

引用

页码：949 / 953

页数：5

共 37 条

[1]

[Anonymous], 2024, Spartan24

[2] The use of polyoxometalates in protein crystallography - An attempt to widen a well-known bottleneck [J].

Bijelic, Aleksandar ;

Rompel, Annette .

COORDINATION CHEMISTRY REVIEWS, 2015, 299 :22-38

[3]

Borras-Almenar J.J., 2003, Polyoxometalate Molecular Science, DOI [10.1007/978-94-010-0091-8, DOI 10.1007/978-94-010-0091-8]

[4]

Chun Guang L., 2012, CHINESE SCI BULL, V55, P1910, DOI [10.1007/s11426-012-4723-6, DOI 10.1007/S11426-012-4723-6]

[5] Electronic properties and stabilities of methoxy-substituted Lindqvist polyoxometalates [Nb2W4O19CH3]3- by DFT [J].

Cong Sha ;

Yan LiKai ;

Song Ping ;

Guan Wei ;

Su ZhongMin ;

Sun ChiaChung .

CHINESE SCIENCE BULLETIN, 2012, 57 (09) :976-982

[6] Quantum chemical studies of Lindqvist-type polyoxometalates containing late 3d transition metals ([(py)MIIW5O18]4- (M = Fe, Co, Ni)): MII-N bonding and second-order nonlinear optical properties [J].

Cong, Sha ;

Yan, Li Kai ;

Wen, Shi Zheng ;

Guan, Wei ;

Su, Zhong Min .

THEORETICAL CHEMISTRY ACCOUNTS, 2011, 130 (4-6) :1043-1053

[7] Ab initio study of the singlet-triplet splitting in reduced polyoxometalates [J].

de Graaf, Coen ;

Caballol, Rosa ;

Romo, Susanna ;

Poblet, Josep M. .

THEORETICAL CHEMISTRY ACCOUNTS, 2009, 123 (1-2) :3-10

[8] Phosphate enriched polyoxometalate based ionic salts for proton conduction [J].

Dey, Chandan ;

Kundu, Tanay ;

Aiyappa, Harshitha Barike ;

Banerjee, Rahul .

RSC ADVANCES, 2015, 5 (03) :2333-2337

[9] Hybrid Organic-Inorganic Polyoxometalate Compounds: From Structural Diversity to Applications [J].

Dolbecq, Anne ;

Dumas, Eddy ;

Mayer, Cedric R. ;

Mialane, Pierre .

CHEMICAL REVIEWS, 2010, 110 (10) :6009-6048

[10]

Gouzerh P, 2006, ACTUAL CHIMIQUE, P9

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