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Sep 2026
Theoretical Investigation of Vibrational, Structural and Electronic Properties of N-Ethylacetanilide Using Quantum Chemical Calculation Methods
Theoretical investigation of title N-ethylacetanilide compound is carried out using density functional theory (DFT) and ab initio Hartree Fock (HF) with the B3LYP/6-31+G(d,p) level of theory. Molecular geometries, including bond lengths and bond angles, for the most optimized structure are calculated at both the HF and...
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Complexation mechanism in LiH-ammonia borane complexes: insights from chemical shielding and vibrational analysis.
The influence of LiH on nNH3BH3 (n = 1, 2) complexes is investigated using quantum chemical analysis, employing various density functional theory (DFT), along with MP2 calculations, complemented by DLPNO-CCSD(T) benchmark calculations, to describe their potential energy surfaces and intermolecular interactions. This pr...
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The Reaction Kinetics of H Atoms with Methylamine: Measurements and Theory
Understanding the reactivity of methylamine (CH3NH2), the simplest primary amine, is of relevance in a variety of contexts, ranging from atmospheric chemistry to pyrolysis and combustion. In this work we determined experimentally and theoretically the rate of the H-abstraction reaction from CH3NH2 and its methyl-deut...
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Open access
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Transition State interaction between Tin-Dioxide and Water using the Density Functional Theory (DFT)
Tin dioxide Sn10O16 clusters reaction with water H2O is examined utilizing the transition state method and Density Functional Theory (DFT) with (B3LYP) level and two basis set SDD for heavy atoms such as (Sn) and 6-311G** for light atoms, such as (O, H). Gaussian 09W program is used to calculate electronic propert...
Hawraa M. Esaed, Mohammed T. Hussein
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The Reaction of Atomic Hydrogen with an Imine: Direct Kinetic Measurements and Computational Studies.
Imines are of interest in the combustion modeling of nitrogen-based fuels such as ammonia, as intermediates in atmospheric oxidation of amines, and may offer a new class of environmentally benign substitutes for perhalogenated reagents. Elementary gas-phase rate constants for the consumption of H atoms by 1,1,1,3,3,3-h...
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Investigation of Medium-Sized Methane Clusters with Quantum Chemical First-Principles and Ab Initio Calculations
The structures and relative stabilities of medium-sized methane clusters (CH4)n (n = 10–40) have been studied using first-principles density functional theory calculations applying the Becke and Lee, Yang, Parr hybrid functional with a posteriori pairwise corrections for dispersion interactions due to Grimme, B3LYP+D...
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