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Investigation of G4(MP2)-XK theory for antimony compounds’ thermochemistry
The heats of formation of thirty-five molecules containing antimony atoms have been calculated using G4(MP2)-XK, B3LYP, M06, M06-HF, M06-2X, BMK,...
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Ab Initio Calculations
Ab initio calculations rest on solving the Schrödinger equation; the nature of the necessary approximations determines the level of the calculation....
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Quantum-Chemical Calculations of the Enthalpy of Formation for 5/6/5 Tricyclic Tetrazine Derivatives Annelated with Nitrotriazoles
AbstractThis paper presents the study of the calculated physicochemical properties of new high-energy 5/6/5 tricyclic structures, which are 1,2,3,4-...
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Semiempirical Calculations
Semiempirical quantum mechanical calculations are based on the Schrödinger equation. This chapter deals with SCF semiempirical methods, in which...
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Density Functional Calculations
Density functional theory (DFT) is based on the two Hohenberg-Kohn theorems, which state that the ground state properties of an atom or molecule are...
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Review on thermochemistry of parabens: evaluation of experimental data with complementary measurements, structure–property correlations and quantum chemical calculations
Parabens (or esters of 4-hydroxybenzoic acid) are widely used as effective preservatives in cosmetic and pharmaceutical products. They are...
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Quantitative and real-time measurement of helicase-mediated intra-stranded G4 unfolding in bulk fluorescence stopped-flow assays
G-Quadruplexes (G4s) are thermodynamically stable, compact, and poorly hydrated structures that pose a potent obstacle for chromosome replication and...
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Calculation of the Formation Enthalpy and the Ionic Equilibrium Constant of Organic Substances by Quantum Chemistry Methods
AbstractUsing composite methods of quantum chemical calculations and the atomization method, the values of the enthalpy of formation for a test set...
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Standard enthalpies of formation of para-substituted aromatic nitroso oxides
Gas-phase standard enthalpies of formation (Δ f H °) of cis - and trans -isomers of fourteen para -substituted aromatic nitroso oxides ArNOO were estimated...
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Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods
The heats of formation of forty-six molecules containing sodium, lithium and magnesium atoms have been calculated using G3X-CEP, G3X(CCSD)-CEP, G4,...
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The Effect of Molecular Structure on the Strength of C–NO2 Bonds of Nitropentanes
AbstractThe enthalpies of the formation of eight nitropentanes and pentyl radicals are calculated using the G3B3 and G4 multistep (composite) quantum...
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Effect of Orientational Isomerism in Neutral Water Hexamers on Their Thermodynamic Properties and Concentrations in the Gas Phase
In order to estimate the effect of hydrogen bond network isomerism on the thermodynamic functions and concentrations of water clusters in the gas...
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Study on structural growth behavior and simulated photoelectron spectroscopy of Sc2Sin(0,−1) (n ≤ 8) clusters using G4(MP2) theory
The lowest energy structures and of Sc 2 Si n ( n ≤ 8) and their anions were probed with the high level of G4(MP2) methods. The most stable structures of...
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6,6′-Dimethyl-1,1′,5,5′-tetraaza-6,6′-bi(bicyclo[3.1.0]hexane): synthesis and investigation of molecular structure by quantum-chemical calculations, NMR spectroscopy and X-ray diffraction analysis
A new diaziridine derivative with two bicyclic diaziridine-containing moieties in one molecule,...
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Strength of Intramolecular Hydrogen Bonding in 2-Biphenylmethanol and 4-Biphenylmethanol
AbstractThe absolute vapor pressures over the solid and liquid 2-biphenylmethanol and 4-biphenylmethanol were measured using the transpiration...
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Combination of solid-state NMR, molecular mechanics and DFT calculations for the molecular structure determination of methyl glycoside benzoates
A reliable method for molecular structure determination, excluding single-crystal X-ray diffraction (SCXRD), has been applied to six methyl glycoside...
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A quantum chemical study of the mechanism of thermal decomposition of N′-methoxy-N-methyldiazene N-oxide
Alternative primary reactions of thermal decomposition of N′ -methoxy- N -methyldiazene N -oxide ( 1 ) to the experimentally observed products under normal...
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Dramatic effect of the nature of R on the intrinsic acidity and basicity of potential astrochemical R–C≡COH and R–C≡CSH compounds
The effect of changing the nature of the R substituent from the first row (H, Li, BeH, BH 2 , CH 3 , NH 2 , OH and F) to second row (Na, MgH, AlH 2 , SiH 3 , PH
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Predictive Modeling of Molecules of High-Energy Heterocyclic Compounds
AbstractDFT calculations at the B3LYP/6-311+G(2d,p) level and combined G4(MP2) and G4 methods within the GAUSSIAN-09 software package have been used...
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Accurate estimation of enthalpies of formation for C-, H-, O-, and N-containing compounds using DLPNO-CCSD(T1)/CBS method
The DLPNO-CCSD(T 1 )/CBS and G4 methods combined with isogyric, isodesmic, and homodesmotic working reactions were applied to calculate gas-phase...
