Complexes of Li, Na and Mg with 2D Allotropies of Second and Third Period. A Theoretical Study

Abstract Complexes of Li, Na and Mg with graphene, silicene, phosphorene nanoflakes (NFs) and their 2D allotropies have been studied at dispersion corrected TPSS/def-TZVP level of theory. The energy partition analysis of the complexes revealed that for most of the complexes exchange and correlation energies represent dominant contributions to the binding with strong charge transfer from metal atom to a NF. The exceptions are Mg complexes of graphene and phosphorene NFs where binding is due to dispersion and correlation terms. This difference is also reflected in large Mg-NF distances suggesting weak intermolecular interactions in these complexes. The calculated activation energies for metal hopping are easily achievable at room temperatures for carbon and silicon allotropies. However, they are significantly higher for phosphorus allotropies reaching almost 18 kcal/mol. There is a reasonably good correlation between the activation energies for hopping and binding energies for graphene, silicene and phosphorene NFs. Such correlation is not observed however for graphene, silicene and phosphorene 2D allotropies

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A theoretical study of weak interactions in phenylenediamine homodimer clusters

Physical Chemistry Chemical Physics ◽

10.1039/c6cp04922b ◽

2016 ◽

Vol 18 (42) ◽

pp. 29249-29257 ◽

Cited By ~ 16

Author(s):

Chengqian Yuan ◽

Haiming Wu ◽

Meiye Jia ◽

Peifeng Su ◽

Zhixun Luo ◽

...

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Intermolecular Interactions ◽

Density Functional ◽

Theoretical Study ◽

Natural Bond Orbital ◽

Weak Interactions ◽

Interaction Energies ◽

Functional Theory ◽

Weak Intermolecular Interactions

Utilizing dispersion-corrected density functional theory (DFT) calculations, we demonstrate the weak intermolecular interactions of phenylenediamine dimer (pdd) clusters, emphasizing the local lowest energy structures and decomposition of interaction energies by natural bond orbital (NBO) and atoms in molecule (AIM) analyses.

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Experimental and theoretical study of weak intermolecular interactions in crystalline tertiary squaramides

CrystEngComm ◽

10.1039/c6ce01299j ◽

2016 ◽

Vol 18 (34) ◽

pp. 6437-6443 ◽

Cited By ~ 9

Author(s):

Rafel Prohens ◽

Anna Portell ◽

Mercè Font-Bardia ◽

Antonio Bauzá ◽

Antonio Frontera

Keyword(s):

Intermolecular Interactions ◽

Theoretical Study ◽

Weak Intermolecular Interactions

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Substituent group effects on reorganization and activation energies: Theoretical study of charge transfer reaction through DNA

Chemical Physics Letters ◽

10.1016/j.cplett.2009.12.093 ◽

2010 ◽

Vol 486 (4-6) ◽

pp. 154-159 ◽

Cited By ~ 1

Author(s):

Arshad Khan

Keyword(s):

Charge Transfer ◽

Transfer Reaction ◽

Theoretical Study ◽

Activation Energies ◽

Charge Transfer Reaction ◽

Substituent Group ◽

Group Effects

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THEORETICAL STUDY OF HIGHLY DOPED HETEROFULLERENES EVOLVED FROM THE D6h SYMMETRY C36 CAGE

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633613500673 ◽

2013 ◽

Vol 12 (07) ◽

pp. 1350067

Author(s):

F. NADERI ◽

M. R. MOMENI ◽

F. A. SHAKIB

Keyword(s):

Charge Transfer ◽

Hydrogen Storage ◽

Electronic Properties ◽

Vibrational Frequency ◽

Theoretical Study ◽

Binding Energies ◽

Triplet States ◽

Electronic Excitations ◽

Singlet And Triplet States ◽

Homo Lumo

The structural stabilities and electronic properties of singlet and triplet states C 24X12 heterofullerenes where X = B , Al , C , Si , N , and P are probed at the B3LYP/6-31+G* level of theory. Vibrational frequency calculations show that all of the systems are true minima. The calculated binding energies of heterofullerenes show C 24 B 12 and C 24 N 12 as the most stable heterofullerenes by 6.10 eV/atom and 5.63 eV/atom, respectively. While B , Al , N and P doping increase the conductivity of fullerene through decreasing its HOMO–LUMO gap, doping Si enhance its stability against electronic excitations via increasing the HOMO–LUMO gap. High charge transfer on the surfaces of our stable heterofullerenes, especially C 24 Al 12 followed by C 24 Si 12 and C 24 P 12, provokes further investigations on their possible application for hydrogen storage.

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The synergistic co-operation of N—H...O=P hydrogen bonds and C—H...OX weak intermolecular interactions (X is =P or —C) in the (CH3O)2P(O)(NH–NHC6F5) amidophosphoester: a combined X-ray crystallographic and theoretical study

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229619011641 ◽

2019 ◽

Vol 75 (10) ◽

pp. 1424-1433

Author(s):

Banafsheh Vahdani Alviri ◽

Mehrdad Pourayoubi ◽

Abolghasem Farhadipour ◽

Manpreet Kaur ◽

Jerry P. Jasinski

Keyword(s):

Hydrogen Bonds ◽

Intermolecular Interactions ◽

Theoretical Study ◽

Natural Bond Orbital ◽

Asymmetric Unit ◽

One Dimensional ◽

X Ray ◽

Weak Intermolecular Interactions ◽

Dimensional Network ◽

Independent Molecules

The asymmetric unit of O,O′-dimethyl [(2,3,4,5,6-pentafluorophenyl)hydrazinyl]phosphonate, C8H8F5N2O3P, is composed of two symmetry-independent molecules with significant differences in the orientations of the C6F5 and OMe groups. In the crystal structure, a one-dimensional assembly is mediated from classical N—H...O hydrogen bonds, which includes R 2 2(8), D(2) and some higher-order graph-set motifs. By also considering weak C—H...O=P and C—H...O—C intermolecular interactions, a two-dimensional network extends along the ab plane. The strengths of the hydrogen bonds were evaluated using quantum chemical calculations with the GAUSSIAN09 software package at the B3LYP/6-311G(d,p) level of theory. The LP(O) to σ*(NH) and σ*(CH) charge-transfer interactions were examined according to second-order perturbation theory in natural bond orbital (NBO) methodology. The hydrogen-bonded clusters of molecules, including N—H...O and C—H...O interactions, were constructed as input files for the calculations and the strengths of the hydrogen bonds are as follows: N—H...O [R 2 2(8)] > N—H...O [D(2)] > C—H...O. The decomposed fingerprint plots show that the contribution portions of the F...H/H...F contacts in both molecules are the largest.

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A combined crystallographic and theoretical study of weak intermolecular interactions in crystalline squaric acid esters and amides

CrystEngComm ◽

10.1039/c7ce00556c ◽

2017 ◽

Vol 19 (22) ◽

pp. 3071-3077 ◽

Cited By ~ 3

Author(s):

Rafel Prohens ◽

Anna Portell ◽

Mercè Font-Bardia ◽

Antonio Bauzá ◽

Antonio Frontera

Keyword(s):

Intermolecular Interactions ◽

Theoretical Study ◽

Squaric Acid ◽

Weak Intermolecular Interactions ◽

Acid Esters

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Role of fluorine-fluorine and weak intermolecular interactions in the supramolecular network of a new trifluoromethyl-1,5-benzodiazepine: Crystal structure, Hirshfeld surface analysis and theoretical study

Journal of Fluorine Chemistry ◽

10.1016/j.jfluchem.2020.109697 ◽

2021 ◽

Vol 242 ◽

pp. 109697

Author(s):

Mariana Rocha ◽

Gustavo A. Echeverría ◽

Oscar E. Piro ◽

Jorge L. Jios ◽

Sonia E. Ulic ◽

...

Keyword(s):

Crystal Structure ◽

Surface Analysis ◽

Intermolecular Interactions ◽

Theoretical Study ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Supramolecular Network ◽

Weak Intermolecular Interactions

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The solvatochromism and aggregation-induced enhanced emission based on triphenylamine-propenone

New Journal of Chemistry ◽

10.1039/c5nj01072a ◽

2015 ◽

Vol 39 (11) ◽

pp. 8874-8880 ◽

Cited By ~ 20

Author(s):

Zuo-Qin Liang ◽

Xiao-Mei Wang ◽

Guo-Liang Dai ◽

Chang-Qing Ye ◽

Yu-Yang Zhou ◽

...

Keyword(s):

Charge Transfer ◽

Intermolecular Interactions ◽

Intramolecular Charge Transfer ◽

Emission Characteristic ◽

Weak Intermolecular Interactions

The weak intermolecular interactions and the suppression of the intramolecular charge transfer result in the efficient aggregation-induced enhanced emission characteristic of PhO-TPA and PyO-TPA.

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