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Solid State Sciences, ISSN 1293-2558, 11/2019, Volume 97, p. 105980
The reactions of 2(3H)-benzothiazolethione (Hbtt) with [AuCl(tetrahydrothiophene)] and CuBr were studied, and found to yield a tetranuclear cluster compound... 
Benzothiazolethione | Gold | DFT | Copper | QTAIM
Journal Article
Main Group Metal Chemistry, ISSN 2191-0219, 10/2019, Volume 42, Issue 1, pp. 143 - 149
Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap,... 
favipiravir | QTAIM | DFT
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 06/2016, Volume 654, pp. 23 - 28
In this work, a new σ-hole interaction formed between ZOF (Z = Kr and Xe) as the Lewis acid and a series of metal-hydrides HMX (M = Be, Mg, Zn and X = H, F,... 
MEP | NBO | Noncovalent interaction | QTAIM | σ-hole
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 11/2017, Volume 23, Issue 62, pp. 15612 - 15616
A yellow bromobismuthate {(2‐BrPy)2H}[BiBr4] (1, 2‐BrPy=2‐bromopyridinium) transforms into the unusually deeply colored cherry‐red (2‐BrPyH)2[BiBr5] (2). A... 
halometalates | halogen bonding | charge transfer | DFT calculations | QTAIM
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 01/2020, Volume 1200, p. 127095
A systematic theoretical analysis of the structural parameters of 9,10-dihydroanthracene, -thioxanthene and phenothiazine was performed at DFT... 
Geometry | 9H-thioxanthene | 9,10-dihydroanthracene | QTAIM | Phenothiazine
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 01/2020, Volume 1199, p. 126962
The adsorption of CH F, CH Cl and CH Br halomethanes on pristine boron nitride (BNNS), aluminum-doped boron nitride (BN(Al)NS) and Gallium-doped boron nitride... 
PBC | NBO | Nanosheet | DFT | Halomethane | QTAIM
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2019, Volume 117, Issue 14, pp. 1871 - 1881
O, S, Se, and P atoms are considered as different proton donor/acceptor moieties in the resonance-inhibited hydrogen bonded (RIHB) interactions to conduct a... 
NBO | intramolecular hydrogen bond | QTAIM | RIHB | RAHB
Journal Article
Polyhedron, ISSN 0277-5387, 2016, Volume 116, pp. 57 - 63
Quantum Theory of Atoms-in-Molecules bond critical point and delocalisation index metrics are calculated for the actinide-element bonds in Cs UO Cl , U(Se PPh... 
Actinide | DFT | COSMO | PEECM | QTAIM
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 10/2012, Volume 997, pp. 77 - 82
A theoretical study was performed to examine intermolecular halogen bonds interactions in FArX...NCY complexes (X=Cl, Br and Y=H, F, Cl, Br, OH, NH , CH and... 
DFT | EDA | Halogen bond | Electrostatic potential | QTAIM
Journal Article
Molecules, ISSN 1420-3049, 12/2018, Volume 23, Issue 12, p. 3176
The applicability of two types of transition-metal carbonyl complexes as appropriate candidates for computationally derived Tolman’s ligand electronic... 
Diphosphines | Electronic parameters | DFT | QTAIM | electronic parameters | diphosphines
Journal Article
Polyhedron, ISSN 0277-5387, 09/2016, Volume 116, pp. 57 - 63
Quantum Theory of Atoms-in-Molecules bond critical point and delocalisation index metrics are calculated for a range of actinide-element bonds in gas-phase,... 
Actinide | DFT | COSMO | PEECM | QTAIM
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 10/2016, Volume 662, pp. 240 - 243
Halogen bonds resemble hydrogen bonds in many aspects. How do the properties of halogen bonds change when confined to nanoregion? In order to explore this, we... 
Intermolecular interaction | Nanoconfinement | DFT | Halogen bond | QTAIM
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 02/2018, Volume 471, pp. 126 - 129
The existence of X⋯Au non-covalent contacts was confirmed by using QTAIM analysis of the theoretical electron density distribution in model associates [Au(CN)... 
Non-covalent interactions | DFT calculations | QTAIM
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 01/2015, Volume 1051, pp. 62 - 71
DFT-B3LYP level of theory is used to optimize aza-, diaza-, and triaza-12-crown-4 ligands and their complexes in the gas phase. In all calculations, Pople’s... 
NEDA | NBO | DFT | Aza-12-Crown-4 | QTAIM
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2016, Volume 114, Issue 14, pp. 2115 - 2122
A theoretical study of the complexes formed between ZH 2 X (Z = P, As, Sb, Bi; X = F, Cl, Br, CN, NC, OH, NH 2 ) and an N-heterocyclic carbene... 
ab initio | Pnicogen bond | carbene | QTAIM
Journal Article
Inorganic Chemistry Communications, ISSN 1387-7003, 12/2018, Volume 98, pp. 169 - 173
Reaction between [BiBr ] and Br in HBr in presence of trimethylammonium bromide results in self-assembly of a supramolecular halometalate-polybromide... 
Bismuth | Halogen bonding | Polybromides | QTAIM | Supramolecular contacts
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 02/2017, Volume 173, pp. 160 - 169
A theoretical study of hydrogen bond strength and bond properties in the C H ⋯(HF)-T, C H ⋯ 2(HF)-T, C H ⋯ 2(HF), C H ⋯ 3(HF) and C H ⋯ 4(HF) complexes was... 
B3LYP | NBO | Hydrogen bonds | QTAIM | ChelpG
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 06/2016, Volume 654, pp. 23 - 28
In this work, a new -hole interaction formed between ZOF (Z = Kr and Xe) as the Lewis acid and a series of metal-hydrides HMX (M = Be, Mg, Zn and X = H, F, CN,... 
MEP | NBO | Noncovalent interaction | QTAIM | σ-hole
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 06/2016, Volume 653, pp. 117 - 121
Crystal structures of Boc-DOPA-OMe in racemic ( ) and homochiral ( , ) form were determined. n bonds were observed in both forms, bifurcating the 10-membered... 
Boc-DOPA-OMe | QTAIM | Pnicogen bonds
Journal Article
NEW JOURNAL OF CHEMISTRY, ISSN 1144-0546, 09/2019, Volume 43, Issue 33, pp. 13134 - 13142
Extensive investigation by 1D and various 2D NMR techniques revealed the presence of only E isomers with respect to the C=N bond and the existence of cis/trans... 
NMR | ENERGY | SCHIFF-BASES | ANTIBACTERIAL | FLUORINE | CHEMISTRY, MULTIDISCIPLINARY | QTAIM
Journal Article
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