Nature of the Te⋯N intramolecular interaction in organotellurium compounds. A theoretical investigation by NBO and AIM methods
作者： Raghu Nath Behera , Arunashree Panda
DOI: 10.1016/J.COMPTC.2012.08.040
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摘要: Abstract The nature and the strength of intramolecular Te⋯N interactions in three series o -substituted organotellurium compounds [2-(di-methyl)C 6 H 4 TeX ( 1a–f ), 2-(oxa)C 2a–f 2-(py)C 3a–f ); X = Cl, Br, Me, CN, SPh TePh; Me: Methyl, Ph: Phenyl] have been studied using density functional theory. effect substituents (X) different nitrogen donors are predicted B3LYP/LanL2DZ method. Natural Bond Orbital (NBO) analysis demonstrated that n N → σ Te X ∗ electron delocalization is key contributing factor for non-bonding interactions. NBO second-order perturbation energy E (as well as deletion del ) correlates with distance on a single curve irrespective donor atom. values approximately follow trend Br > Cl > TePh > SPh > CN > Me given donor, 3 > 2 1 X. Both Atoms-in-Molecule (AIM) methods suggest these dominant covalent character. Studies solvent interaction show polar stabilizes by shortening atomic distance. Comparison corresponding Se counterpart shows stronger than those Se⋯N
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