Structure of Imidazolium-N-phthalolylglycinate Salt Hydrate: Combined Experimental and Quantum Chemical Calculations Studies

被引：1

作者：

Usman, Mohammad ^{[1
]}

Khan, Rais Ahmad ^{[2
]}

Jaafar, Mohammad H. ^{[2
]}

Alsalme, Ali ^{[2
]}

Tabassum, Sartaj ^{[3
]}

机构：

[1] Indian Inst Technol Kanpur, Dept Chem, Kanpur 208016, Uttar Pradesh, India

[2] King Saud Univ, Dept Chem, Coll Sci, POB 2455, Riyadh 11451, Saudi Arabia

[3] Aligarh Muslim Univ, Dept Chem, Aligarh 202002, Uttar Pradesh, India

来源：

CRYSTALS | 2020年 / 10卷 / 02期

关键词：

crystal structure; charge transfer; salt hydrate; Hirshfeld surface; DFT; QTAIM; NBO; CHARGE-TRANSFER INTERACTIONS; PURELY ORGANIC CONDUCTOR; ASSISTED HYDROGEN-BONDS; CO-CRYSTALS; ROOM-TEMPERATURE; MEROCYANINE DYE; COCRYSTALS; ACCEPTOR; DESIGN; ACID;

D O I：

10.3390/cryst10020091

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

An organic supramolecular salt hydrate (imidazolium:N-phthalolylglycinate:H2O; IM+-NPG(-)-HYD) has been examined for its charge-transfer (CT) characteristics. Accordingly, IM+-NPG(-)-HYD has been characterized thoroughly using various spectroscopic techniques. Combined experimental and quantum chemical studies, along with wave function analysis, were performed to study the non-covalent interactions and their role in CT in the supramolecular salt hydrate. Notably, IM+-NPG(-)-HYD crystalizes in two configurations (A and B), both of which are held together via non-covalent interactions to result in a three-dimensional CT supramolecular assembly. The through-space CT occurs from NPG(-) (donor) to IM+ (acceptor), and this was mediated via non-covalent forces. We demonstrated the role of pi-pi stacking interactions (mixed-stacking donor-acceptor interactions) in the presence of charge-assisted hydrogen bonds in the regulation of CT properties in the self-assembly of the IM+-NPG(-)-HYD salt hydrate.

引用

页数：22

共 71 条

[1] Charge-assisted hydrogen bonds and halogen-halogen interactions in organic salts:: Benzylammonium benzoates and pentafluorobenzoates
Aakeröy, CB
Beatty, AM
Lorimer, KR
[J]. STRUCTURAL CHEMISTRY, 1999, 10 (03) : 229 - 242
[2] Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model
Adamo, C
Scuseria, GE
Barone, V
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (07) : 2889 - 2899
[3] [Anonymous], 2002, SAINT VERSION 6 02 S
[4] Modification of the Supramolecular Hydrogen-Bonding Patterns of Acetazolamide in the Presence of Different Cocrystal Formers: 3:1, 2:1, 1:1, and 1:2 Cocrystals from Screening with the Structural Isomers of Hydroxybenzoic Acids, Aminobenzoic Acids, Hydroxybenzamides, Aminobenzamides, Nicotinic Acids, Nicotinamides, and 2,3-Dihydroxybenzoic Acids
Arenas-Garcia, Jenniffer I.
Herrera-Ruiz, Dea
Mondragon-Vasquez, Karina
Morales-Rojas, Hugo
Hoepfl, Herbert
[J]. CRYSTAL GROWTH & DESIGN, 2012, 12 (02) : 811 - 824
[5] Bader R.F. W., 1994, ATOMS MOL
[6] A QUANTUM-THEORY OF MOLECULAR-STRUCTURE AND ITS APPLICATIONS
BADER, RFW
[J]. CHEMICAL REVIEWS, 1991, 91 (05) : 893 - 928
[7] Electron Density Characteristics in Bond Critical Point (QTAIM) versus Interaction Energy Components (SAPT): The Case of Charge-Assisted Hydrogen Bonding
Bankiewicz, Barbara
Matczak, Piotr
Palusiak, Marcin
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (01) : 452 - 459
[8] Crystal engineering: from weak hydrogen bonds to co-ordination bonds
Biradha, K
[J]. CRYSTENGCOMM, 2003, 5 : 374 - 384
[9] Intermolecular interactions in nonorganic crystal engineering
Braga, D
Grepioni, F
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 2000, 33 (09) : 601 - 608
[10] Inorganic-organometallic crystal synthesis.: The role of charge-assisted C-H...O and C-H...Cl hydrogen bonds in crystalline [(η5-C5H5)2Co][H2PO4]•3H2O and [(η6-C6H5Me)2Cr][Cl]
Braga, D
Draper, SM
Champeil, E
Grepioni, F
[J]. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1999, 573 (1-2) : 73 - 77

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