Conformers of [M(ABC)6] complex have been enumerated on the basis of computational group theory, where M is the central metal, and ABC is the ligand, bound to M through A. Based on the 16 conformers of the M(AB)6 core unit, 7173 conformers have been found for the [M(ABC)6] complex, which are assigned to nine point groups, 1 D3d, 4 D3, 4 S6, 5 C2h, 7 C3, 182 C2, 15 Cs, 23 Ci, and 6932 C1.

In this work we was study correlation between electronic structure of (R)-4-menthen-3-one and restricted transitions its conformers. By NBO analysis, carried out in ab inition methods, found special orbital interactions sterical effects conformers (R)-4-menthen-3-one, which explained difficults inversion rotation.

NCBI’s PubChem now features calculated three-dimensional conformers (3-D conformers) for a large proportion of the PubChem compound database (17 million records, 88%). In addition, conformers are clustered to provide a list of similar 3-D conformers. These similar conformers provide a more relevant and expanded set of compounds with potentially similar biological and pharmacological activity. P...

NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) based methods were used to study the anomeric effects (AE), Stereoelectronic interactions, dipole-dipole interactions on the conformational properties of 1-Fluoro-N, N-dimethylmethanamine (1) and phosphorus (2) and arsenic (3) analogues.Moreover, relationships between stability of the anti-conformations of 1-Fluoro-N, N-dimethylme...

Compared with their isoelectronic system ethane, both hydrogen peroxide and hydrazine exhibit a double well torsional energy curve where skew conformers are favored over trans conformers and cis conformers are energy-maximum states. Clearly, the involvement of the lone oxygen and nitrogen pairs, or more specifically, the enhanced stabilizing n→σ* negative hyperconjugation effect and destabilizi...

Captopril is one of the most significant angiotensin-converting enzyme inhibitors. In spite of numerous experimental and computational studies on its properties, not enough geometrical and thermodynamic data is available on this compound. So, this study aimed to investigate the structural properties and assignment of possible conformers of captopril in the gas-phase. To this end, 1152 unique tr...

The conformational preferences of the simplest amine neurotransmitter 2-phenylethylamine have been investigated using molecular beam Fourier transform microwave (MB-FTMW) spectroscopy. Two new conformers have been observed together with the two previously reported by Godfrey et al. [J. Am. Chem. Soc., 1995, 117, 8204]. The (14)N nuclear quadrupole hyperfine structure has been resolved for all f...

Ultraviolet-induced photodissociation and photo-isomerization of the three most stable conformers (SSC, GAC, AAT) glycolic acid are investigated in a low-temperature solid argon matrix using FTIR spectroscopy employing laser radiation with wavelengths 212 nm, 226 230 nm. The present work broadens wavelength range photochemical studies acid, thus extending understanding overall photochemistry co...

__________________ Abstract _____________________________________________________________________ The conformational stability, intramolecular H-bond strength, energy barriers, vibrational frequencies and gas-phase basicities of fourteen most stable conformers of ethanolamine in gas phase and in aqueous and carbon tetrachloride solutions have been investigated at B3LYP and MP2 level with 6-311+...