Structural properties and nonlinear optical responses of superatom compounds BF4-M (M = Li, FLi2, OLi3, NLi4)

被引：88

作者：

Yang, Hui ^{[1
]}

Li, Ying ^{[1
]}

Wu, Di ^{[1
]}

Li, Zhi-ru ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2012年 / 112卷 / 03期

基金：

中国国家自然科学基金;

关键词：

superatom compounds; superhalogen; superalkali; nonlinear optical properties; bonding energy; SUPERHALOGEN ANIONS X; AB-INITIO; IONIZATION-POTENTIALS; ELECTRONIC-STRUCTURE; ALPHA CALCULATIONS; HYDROGEN-BONDS; CLUSTERS; CL; AFFINITIES; ENERGIES;

D O I：

10.1002/qua.23053

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new type of superhalogen-(super)alkali compound, BF4-M (M = Li, FLi2, OLi3, NLi4), is theoretically characterized at the MP2/6-311+G(3df) level. The interaction between superhalogen BF4 and different shaped (super)alkali M is found to be strong and ionic in nature. Bond energies of these BF4-M species are in the range of 200.0226.7 kcal/mol at the CCSD(T)/6-311+G(3df) level, which are much larger than the traditional ionic bond energy of 130.1 kcal/mol of FLi. In addition, different from the alkali halides, the BF4-M compounds prefer to dissociate into ions rather than neutral fragments. The energetic properties of BF4-M are found to be closely related to the size of the M subunit. The different effects of superalkali and superhalogen subunits on the nonlinear optical (NLO) properties of such superatom compounds are also revealed. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

引用

页码：770 / 778

页数：9

共 50 条

[1] Competition between alkalide characteristics and nonlinear optical properties in OLi3-M-Li3O (M=Li, Na, and K) complexes
Srivastava, Ambrish Kumar
Misra, Neeraj
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2017, 117 (03) : 208 - 212
[2] Theoretical research on nonlinear optical properties of sandwich compounds M3-NO3-M′3 (M, M′ = Li, Na, K)
Yu, Jie
Xiao, Wenmin
Xin, Jingfan
Jin, Ruifa
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020, 1185
[3] Binuclear oxalamidinate complexes (MePd)2(oxam) and homoleptic complexes of the type [(THF)nLi4(Me8)M2] and [(THF)4Li2(Ph4)M] (M = Pd, Ni):: synthesis, structures and catalytic C-C linking reactions
Lamm, K
Stollenz, M
Meier, M
Görls, H
Walther, D
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2003, 681 (1-2) : 24 - 36
[4] M4Mg4(P2O7)3 (M = K, Rb): Structural Engineering of Pyrophosphates for Nonlinear Optical Applications
Yu, Hongwei
Young, Joshua
Wu, Hongping
Zhang, Weiguo
Rondinelli, James M.
Halasyamani, P. Shiv
CHEMISTRY OF MATERIALS, 2017, 29 (04) : 1845 - 1855
[5] Electrical and electrochemical properties of Li2M(WO4)2 (M = Ni, Co and Cu) compounds
Karoui, Karim
Mahmoud, Abdelfattah
Ben Rhaiem, Abdallah
Boschini, Frederic
RSC ADVANCES, 2019, 9 (12) : 6785 - 6792
[6] Compounds of Superatom Clusters: Preferred Structures and Significant Nonlinear Optical Properties of the BLi6-X (X = F, LiF2, BeF3, BF4) Motifs
Li, Ying
Wu, Di
Li, Zhi-Ru
INORGANIC CHEMISTRY, 2008, 47 (21) : 9773 - 9778
[7] Charge-transfer induced large nonlinear optical properties of small Al clusters:: Al4M4 (M = Li, Na, and K)
Datta, A
Pati, SK
JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (44): : 9527 - 9530
[8] Li2M(WO4)2 (M = Ni, Cu, Co): electrical, thermal, and optical properties
Karoui, K.
Rhaiem, A. Ben
Jemni, F.
IONICS, 2021, 27 (04) : 1511 - 1524
[9] Li2M(WO4)2 (M = Ni, Cu, Co): electrical, thermal, and optical properties
K. Karoui
A. Ben Rhaiem
F. Jemni
Ionics, 2021, 27 : 1511 - 1524
[10] Luminescence properties of M2WO3MoO4(M=Li, Na):Eu3+
Lu, Jie
He, Dawei
Tang, Wei
Wang, Yongsheng
Kuei Suan Jen Hsueh Pao/ Journal of the Chinese Ceramic Society, 2008, 36 (06): : 825 - 828

← 1 2 3 4 5 →