Spectroscopic properties in the liquid phase: combining high-level ab initio calculations and classical molecular
Michele Pavone1, Giuseppe Brancato, Giovanni Morelli
1Dipartimento di Chimica, Università di Napoli Federico II, Complesso Universitario di Monte Sant'Angelo, Via Cintia, 80126 Napoli, Italy.
Abstract:
We present an integrated computational tool, rooted in density functional theory, the polarizable continuum model, and classical molecular dynamics employing spherical boundary conditions, to study the spectroscopic observables of molecules in solution. As a test case, a modified OPLS-AA force field has been developed and used to compute the UV and NMR spectra of acetone in aqueous solution. The results show that provided the classical force fields are carefully reparameterized and validated, the proposed approach is robust and effective, and can also be used by nonspecialists to provide a general and powerful complement to experimental techniques.
Related Concept Videos
UV–Vis Spectroscopy: Molecular Electronic Transitions
Molecular Spectroscopy: Absorption and Emission
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
UV–Vis Spectroscopy of Conjugated Systems
One of the factors influencing λmax is the extent of conjugation in the...
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
Atomic Absorption Spectroscopy: Atomization Methods


