Keywords: Coumaranone; Calorimetry; Enthalpies of formation; DFT and ab initio calculations; Natural Bonding Orbital; Nucleus independent chemical shift
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Vibrational spectra, theoretical calculations, and structures for 1,3-disilacyclopent-4-ene and 1,3-disilacyclopentane and their tetrachloro derivatives
Keywords: 1,3-Disilacyclopent-4-ene; 1,3-Disilacyclopentane; Infrared spectra; Raman spectra; Molecular structure; DFT and ab initio calculations;
Energetics of 2- and 3-coumaranone isomers: A combined calorimetric and computational study
Keywords: Coumaranone; Calorimetry; Enthalpies of formation; DFT and ab initio calculations; Natural Bonding Orbital; Nucleus independent chemical shift
Effects of substitution on the effective molarity (EM) for five membered ring-closure reactions - A computational approach
Keywords: DFT and ab initio calculations; The gem-dialkyl effect; Intramolecular SN2 closing reactions; Steric effects; Proximity orientation;
Molecular structure and infrared spectra of the monomeric 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide (methyl pseudosaccharyl ether)
Keywords: Methyl pseudosaccharyl ether; Molecular structure; IR spectra; Matrix isolation; DFT and ab initio calculations
An ab initio and DFT study of structure and vibrational spectra of disiloxane H3SiOSiH3 conformers
Keywords: Disiloxane; Conformers; DFT and ab initio Calculations; Vibrational analysis; Anharmonic wavenumbers;
Vibrational analyses of sulfamoyl halides NH2SO2X (X is F, Cl and Br)
Keywords: DFT and ab initio calculations; Normal coordinate analyses; Vibrational assignments and spectra; Sulfamoyl fluoride; Sulfamoyl chloride; Sulfamoyl bromide
(P-Bis(pentafluorophenyl) substituted) PCP-pincer Ru(II) complexes: A theoretical study of the molecular structure and electronic properties
Keywords: DFT and ab initio calculations; Electrostatic interactions; PCP pincer ligands; Ruthenium(II)
Formation of hydrogen-bonded dimers of uracil and amino acids: Cysteine, lysine and phenylalanine. A density functional theory study
Keywords: Uracil-amino acid interactions; Dimerisation; Hydrogen bonding; DFT and ab initio calculations; Counterpoise correction;