background & aim:nepeta racemosa is an herbal and medicinal plant and this report aims to   identify chemical compositions of the essential oils and volatiles of its   aerial parts through classical and advanced methods.  experimental: chemical profiles of the essential oils and volatile compounds from the aerial parts of nepeta racemosa obtained through hydrodistillation (hd), solvent-free mic...

In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...

a flavonol, kaempferol, isolated from the fresh flower petals of c. sativus l. (iridaceae) as the sole component. the structure of the compound was determined by chemical and spectroscopic methods.

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...