International audienceThe high conformational flexibility of triphenyl phosphite (TPP) is investigated by density functional theory (DFT) calculations. First, through a scan of the molecular potential energy surface, we bring to light a new stable conformation of an isolated molecule, not yet encountered in the crystal states of TPP. Different relevant conformations of the TPP monomer in the gas state are further presented and discussed in terms of molecular structure, relative energy, and dipole moments. Second, we considered dimer and trimer of TPP starting from their structural topology within the hexagonal crystal, which is characterized by the existence of molecular rods. It is shown that weak C−H***O intermolecular hydrogen bonds in T...
Abstract We investigate the effect of structural fluctua-tions on charge transfer integrals, overlap...
Ab initio molecular orbital calculations on trimethyl phosphate (TMP) were done using 6-31G∗ a...
Published data on the theoretical conformational analysis of acyclic tri- and tetracoordinate phosph...
Conformational isomerism of trimethylphosphate (TMP) has been studied de novo. TMP monomers were iso...
We present the results of a molecular modeling study of several thiophene-based oligomers and polyme...
We investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals...
Two polymorphic forms of a conformationally flexible molecule, 5-[(Diphenylphosphoryl)methyl]-4-(pro...
The molecular structure of tetra-tert-butyldiphosphine has been determined in the gas phase by elect...
Author Institution: Chemistry Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603 102, In...
© 2018, Pleiades Publishing, Ltd. Conformational analysis of tris(3-methylphenyl)phosphine and its c...
Three computational methods (M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B3LYP/LANL2DZ+dp) were used to s...
The superdense hexagonal phosphides BP and AlP, whose structures are formed by distorted tetrahedra ...
We investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals...
© 2014 Elsevier B.V. All rights reserved. Conformational analysis of tris(2-pyridyl)phosphine and tr...
Phosphine chalcogenides are useful reagents in chalcogen atom transfer reactions and nanocrystal syn...
Abstract We investigate the effect of structural fluctua-tions on charge transfer integrals, overlap...
Ab initio molecular orbital calculations on trimethyl phosphate (TMP) were done using 6-31G∗ a...
Published data on the theoretical conformational analysis of acyclic tri- and tetracoordinate phosph...
Conformational isomerism of trimethylphosphate (TMP) has been studied de novo. TMP monomers were iso...
We present the results of a molecular modeling study of several thiophene-based oligomers and polyme...
We investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals...
Two polymorphic forms of a conformationally flexible molecule, 5-[(Diphenylphosphoryl)methyl]-4-(pro...
The molecular structure of tetra-tert-butyldiphosphine has been determined in the gas phase by elect...
Author Institution: Chemistry Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603 102, In...
© 2018, Pleiades Publishing, Ltd. Conformational analysis of tris(3-methylphenyl)phosphine and its c...
Three computational methods (M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B3LYP/LANL2DZ+dp) were used to s...
The superdense hexagonal phosphides BP and AlP, whose structures are formed by distorted tetrahedra ...
We investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals...
© 2014 Elsevier B.V. All rights reserved. Conformational analysis of tris(2-pyridyl)phosphine and tr...
Phosphine chalcogenides are useful reagents in chalcogen atom transfer reactions and nanocrystal syn...
Abstract We investigate the effect of structural fluctua-tions on charge transfer integrals, overlap...
Ab initio molecular orbital calculations on trimethyl phosphate (TMP) were done using 6-31G∗ a...
Published data on the theoretical conformational analysis of acyclic tri- and tetracoordinate phosph...