3 years ago

Electronic Structure Explanation for the Structure and Reactivity of di- n -Butyltin(IV) Derivative of Glycylphenylalanine

Sandeep Pokharia, Rachana Joshi, Mamta Pokharia, Swatantra Kumar Yadav, Hirdyesh Mishra

Abstract

The density functional theory (DFT)-based quantum-chemical calculations have been performed on di-n-butyltin(IV) derivative of glycylphenylalanine (H2L) using the Gaussian 09 software package. The molecular geometry of n-Bu2SnL was optimized at B3LYP/6-31G(d,p)/LANL2DZ(Sn) level of theory without any symmetry constraint. The harmonic vibrational frequencies were computed at the same level of theory to find the true potential energy surface (PES) minima. The various geometrical and thermochemical parameters for the studied complex are obtained in the gas phase. The atomic charges at all the atoms were calculated using Mulliken Population Analysis, Hirshfeld Population Analysis and Natural Population Analysis. The charge distribution within the studied complex is explained on the basis of molecular electrostatic potential maps, the frontier molecular orbital analysis and conceptual-DFT-based reactivity (global as well as local) descriptors, using the finite difference approximation method. The nature of O–Sn, N–Sn, N → Sn and C–Sn bonds is discussed in terms of the conceptual-DFT-based reactivity descriptors. The structural analysis of the studied complex has been carried out in terms of the selected bond lengths and bond angles. The structural and atomic charge analysis suggests a distorted trigonal bipyramidal arrangement consisting of negatively charged centres around the positively charged central Sn atom.

Publisher URL: https://link.springer.com/article/10.1007/s40010-018-0582-7

DOI: 10.1007/s40010-018-0582-7

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.