In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-emp...

The structure and vibrational spectra of a marginally stable conformer of glycine (usually referred to as VIp or ttc) recently detected in low-temperature matrices have been characterized by a state-of-the-art computational approach allowing an overall quality for bond distances, rotational constants, conformational enthalpies and vibrational frequencies well within the chemical accuracy. The h...

Monomers of (tetrazol-5-yl)-acetic acid (TAA) were obtained by sublimation of the crystalline compound and the resulting vapors were isolated in cryogenic nitrogen matrices at 13 K. The conformational and tautomeric composition of TAA in the matrix was characterized by infrared spectroscopy and vibrational calculations carried out at the B3LYP/6-311++G(d,p) level. TAA may adopt two tautomeric m...

The transition of oligonucleotides from the B to the A conformation has been studied by the use of simple geometric calculations aimed at finding possible hydration sites which could stabilize these conformations. The method involves the classification of equally spaced grid points, surrounding the oligonucleotide, into groups depending on whether a water molecule, so placed, could form single,...

the conformation of alinidine a new and specific bradycardic agent was studied using mndo method. it has been found that the rotation of both phenyl and imidazoline ring of this compound is restricted. of two possible isomers of irnidazoline ring, the one with nh in the cis position to allyl side chain is slightly more stable. on the other hand, the allyl group can rotate freely and at least si...

Peptidic foldamers have recently emerged as a novel class of artificial oligomers with properties and structural diversity similar to that of natural peptides, but possessing additional interesting features granting them great potential for applications in fields from nanotechnology to pharmaceuticals. Among these, foldamers containing 1,4- and 1,5-substitued triazole amino acids are easily pre...

Anion photoelectron spectroscopy (PES) and electron energy-loss spectroscopy (EELS) probe different regions of the anionic potential energy surface. These complementary techniques provided information about anionic states of acetoacetic acid (AA). Electronic structure calculations facilitated the identification of the most stable tautomers and conformers for both neutral and anionic AA and dete...

Conformational states and their interconversion pathways of the zwitterionic form of the pentapeptide Met-enkephalin (MetEnk) are identified. An explicit solvent molecular dynamics (MD) trajectory is used to construct a Markov state model (MSM) based on dihedral space clustering of the trajectory, and transition path theory (TPT) is applied to identify pathways between open and closed conformer...

The least accessible calix[4]arene conformers-1,2-alternates-can be very easily prepared using a proximal dialkylation and subsequent peralkylation reaction sequence.