Abstract:
A new vanadium (V) complex [VO(dipic)(hpo)(H2O)] (1) (where “dipic” is dipicolinate and hpo
is 1-(2-hydroxyphenyl)ethanone oxime) is synthesized with a oxime moiety and dipicolinato anion as
ligands. Using single crystal X-ray diffraction technique, the structure of the complex 1 is determined. The
theoretically optimized structure of the complex is obtained from DFT calculations predicting a distorted
pentagonal-bipyramidal geometry. Theoretically predicted structure is in excellent match with the experimentally
obtained structure utilizing X-ray single crystal diffraction analysis. Frontier molecular orbital
(FMO) analysis, molecular electrostatic potential (MEP) are performed to understand the stability and reactivity
characteristics of the complex. The simulated UV-Vis maximum absorption wavelength from TDDFT
method is in excellent agreement with the experimentally observed λmax. Hirshfeld surface analysis indicates
hydrogen bonding involving O–H O interactions play major role in stabilizing the molecular crystal. Interesting
non-covalent interactions are revealed by a thorough examination of the complex’s solid state architecture.
In the solid state, strong self-assembled complex formation is dependent on hydrogen bonding interactions,
V⋯O, and V⋯N interactions.
