Hydrogen and Carbon Vapour Pressure Isotope Effects in Liquid Fluoroform Studied by Density Functional Theory

2017 ◽  
Vol 72 (3) ◽  
pp. 193-200 ◽  
Author(s):  
Takao Oi ◽  
Ryota Mitome ◽  
Satoshi Yanase
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Vapour Pressure ◽  
Density Functional ◽  
Isotope Effects ◽  
Experimental Results ◽  
Temperature Dependent ◽  
Functional Theory ◽  
Temperature Dependences

AbstractH/D and 12C/13C vapour pressure isotope effects (VPIEs) in liquid fluoroform (CHF3) were studied at the MPW1PW91/6-31 ++ G(d) level of theory. The CHF3 monomer and CHF3 molecules surrounded by other CHF3 molecules in every direction in CHF3 clusters were used as model molecules of vapour and liquid CHF3. Although experimental results in which the vapour pressure of liquid 12CHF3 is higher than that of liquid 12CDF3 and the vapour pressure of liquid 13CHF3 is higher than that of liquid 12CHF3 between 125 and 212 K were qualitatively reproduced, the present calculations overestimated the H/D VPIE and underestimated the 12C/13C VPIE. Temperature-dependent intermolecular interactions between hydrogen and fluorine atoms of neighbouring molecules were required to explain the temperature dependences of both H/D and 12C/13C VPIEs.

scholarly journals Thermodynamic Parameters of PbTe Crystals: DFT-Calculations

2015 ◽  
Vol 16 (1) ◽  
pp. 28-33
Author(s):  
D. M. Freik ◽  
B. P. Volochanska ◽  
T. O. Parashchuk
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Electronic Structure ◽  
Thermodynamic Parameters ◽  
Quantum Chemical ◽  
Density Functional ◽  
Cubic Phase ◽  
Functional Theory ◽  
Temperature Dependences ◽  
Analytical Expressions

Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and using the hybrid valence base set B3LYP the temperature dependence of the energy ΔE and the enthalpy ΔH of formation, Gibbs free energy ΔG, entropy ΔS, specific heat at constant volume CV and pressure CP of the crystals have been found. The analytical expressions of the temperature dependences of presented thermodynamic parameters which was approximated from the quantum- chemical calculations data and with using mathematical package Maple 14 have been received.

Quantitative Analysis of Intermolecular Interactions in 3‐Cyano‐2‐Pyridones: Evaluation through Single Crystal X‐ray Diffraction and Density Functional Theory

2018 ◽  
Vol 3 (21) ◽  
pp. 5864-5873
Author(s):  
Sunil K. Rai ◽  
Tomasz Sierański ◽  
Shaziya Khanam ◽  
Krishnan Ravi Kumar ◽  
Balasubramanian Sridhar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantitative Analysis ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

Density functional theory study of intermolecular interactions of cyclic tetrazole dimers

2008 ◽  
Vol 867 (1-3) ◽  
pp. 78-84 ◽  
Author(s):  
Alireza Najafi Chermahini ◽  
Aseyeh Ghaedi ◽  
Abbas Teimouri ◽  
Fariborz Momenbeik ◽  
Hossein A. Dabbagh
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

A theoretical study of weak interactions in phenylenediamine homodimer clusters

2016 ◽  
Vol 18 (42) ◽  
pp. 29249-29257 ◽  
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.

scholarly journals Incisive Probing of Intermolecular Interactions in Molecular Crystals: Core Level Spectroscopy Combined with Density Functional Theory

2014 ◽  
Vol 118 (42) ◽  
pp. 12121-12129 ◽  
Author(s):  
Joanna S. Stevens ◽  
Che R. Seabourne ◽  
Cherno Jaye ◽  
Daniel A. Fischer ◽  
Andrew J. Scott ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Molecular Crystals ◽  
Core Level ◽  
Functional Theory
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