Natural Bond Orbital Analysis of [Fe(H 2O)6]2+/3+ and ﾃδｯﾃつ｣ﾃつｮﾃδｯﾃつ｣ﾃつｰ ( ) ﾃδｯﾃつ｣ﾃつｹﾃδｯﾃつ｣ﾃつｻ ( )n + 2 6 2 2 Zn H O H O ; N=0-4Nabaraj Pokhrel1* and Hari Prasad Lamichhane2
- *Corresponding Author:
- Nabaraj Pokhrel
Amrit Campus, Lainchour, Kathmandu, Nepal
E-mail: [email protected]
Received date: September 27, 2016; Accepted date: November 10, 2016; Published date: November 17, 2016
Citation: Pokhrel N, Lamichhane HP (2016) Natural Bond Orbital Analysis of N=0-4. J Phys Chem Biophys 6: 231. doi: 10.4172/2161-0398.1000231
Copyright: © 2016 Pokhrel N, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Nature of delocalization of the electrons from the ligands to metals in the first coordination sphere of the highspin complexes [Fe(H2O)6]2+/3+ and [Zn(H2O)6]2+ are computationally studied using density functional theory. Among the studied complexes, natural charge transfer from H2O ligands to metal ion is found to be maximum of 1.556e in [Fe(H2O)6]2+ and minimum of 0.621e in [Zn(H2O)6]2+. On the other hand, the interaction between the lone pairs of oxygen with metal ion is found to be stronger in [Zn(H2O)6]2+ than in the complexes with second coordination sphere. Number of such strong interactions in the first coordination sphere are found to be decreased with the addition of H2O ligands in the second coordination sphere.