Related Experiment Video
Updated: Mar 22, 2026

Determination of Thermodynamic Properties of Alkaline Earth-liquid Metal Alloys Using the Electromotive Force Technique
Published on: November 3, 2017
Electronic structures and second hyperpolarizabilities of alkaline earth metal complexes end-capped with NA2 (A = H,
Paramita Banerjee1, Prasanta K Nandi
1Department of Chemistry, Indian Institute of Engineering Science and Technology, Shibpur, Howrah-711103, India. nandi_pk@yahoo.co.in.
Abstract:
The ground state structures and NLO properties of a number of alkaline earth metal complexes end-capped with NA2 groups (A = H, Li, Na) are calculated by employing the CAM-B3LYP, wB97XD and B2PLYP functionals along with MP2 and CCSD(T) for 6-311++G(d,p), 6-311++G(3df,3pd), aug-cc-pVTZ, aug-pc-2 and Hypol basis sets. The complexes are found to be significantly stable. The magnitude of second hyperpolarizability enhances appreciably with increase in the number of magnesium and calcium atoms in the chain, which has been indicated by the power law dependence γ = a + bn(c) with c values ranging from 2.4-4.3 for Mg and 2.4-3.7 for Ca complexes, respectively. The largest second-hyperpolarizability (10(9) au) is obtained for the complex Ca7(NNa2)2 at the CAM-B3LYP level. The two state model has been used to explain the variation of hyperpolarizabilities.
Related Concept Videos
Ionic Bonding and Electron Transfer
Electron Configuration of Multielectron Atoms
Complexation Equilibria: Factors Influencing Stability of Complexes
Valence Bond Theory
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Coordination Compounds and Nomenclature

