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Abstract

This second part of the review series on quantum chemical methods in near infrared (NIR) spectroscopy covers the practical aspects involving applications of generalised second-order vibrational perturbation theory (GVPT2). Basic considerations are discussed here, with the aim of introducing experimental spectroscopists to the topic. The specifics of fully anharmonic calculations, the notably increased computational cost (when compared to routine harmonic vibrational calculations), the choice of software suite and hardware considerations, and various other factors with high importance for practical use of discussed theoretical methods are covered. These deliberations are directly compared to recent reports on the applications of anharmonic theoretical studies to the experimental NIR spectra of aliphatic alcohols and carboxylic acids.

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References

Ozaki

McClure

W.F.

and Christy

A.A.

(Eds), Near-Infrared Spectroscopy in Food Science and Technology. Wiley-Interscience, Hoboken, NJ, USA (2007).

Czarnecki

M.A.

Morisawa

Futami

and Ozaki

, “Advances in molecular structure and interaction studies using near-infrared spectroscopy”, Chem. Rev. 115, 9707–9744 (2015). doi: https://doi.org/10.1021/cr500013u

Barone

(Ed.), Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems. Wiley (2011).

Schmidt

M.W.

Baldridge

K.K.

Boatz

J.A.

Elbert

S.T.

Gordon

M.S.

Jensen

J.H.

Koseki

Matsunaga

Nguyen

K.A.

Windus

T.L.

Dupuis

and Montgomery

J.A.

, “General atomic and molecular electronic structure system”, J. Comput. Chem. 14, 1347 (1993). doi: https://doi.org/10.1002/jcc.540141112

Werner

H.-J.

, MOLPRO, Version 2012.1, A Package of ab initio Programs. http://www.molpro.net

Barone

, “Anharmonic vibrational properties by a fully automated second-order perturbative approach”, J. Chem. Phys. 122, 014108 (2005). doi: https://doi.org/10.1063/1.1824881

Frisch

M. J.

, Gaussian 09, Revision D.01. Gaussian, Inc., Wallingford, CT, USA (2009).

Beć

K.B.

Futami

Wójcik

M.J.

and Ozaki

, “A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols”, Phys. Chem. Chem. Phys. 18, 13666 (2016). doi: https://doi.org/10.1039/C6CP00924G

Becke

A.D.

, “Density-functional thermochemistry. III. The role of exact exchange”, J. Chem. Phys. 98, 5648 (1993). doi: https://doi.org/10.1063/1.464913

10.

Grimme

, “Semiempirical hybrid density functional with perturbative second-order correlation”, J. Chem. Phys. 124, 034108 (2006). doi: https://doi.org/10.1063/1.2148954

11.

Biczysko

Panek

Scalmani

Bloino

and Barone

, “Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: Analytic second derivatives and benchmark studies”, J. Chem. Theor. Comput. 6, 2115 (2010). doi: https://doi.org/10.1021/ct100212p

12.

Beć

K.B.

Kwiatek

and Hawranek

J.P.

, “Vibrational analysis of neat liquid tert-butyl-methylether”, J. Mol. Liq. 196, 26 (2014). doi: https://doi.org/10.1016/j.molliq.2014.02.028

13.

Barone

Cimino

and Stendardo

, “Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals”, J. Chem. Theor. Comput. 4, 751 (2008). doi: https://doi.org/10.1021/ct800034c

14.

Beć

K.B.

Futami

Wójcik

M.J.

Nakajima

and Ozaki

, “Spectroscopic and computational study of acetic acid and its cyclic dimer in the near-infrared region”, J. Phys. Chem. A 120, 6170 (2016). doi: https://doi.org/10.1021/acs.jpca.6b04470

15.

Fujii

Yamada

and Mizuta

, “Self-association of acetic acid in some organic solvents”, J. Phys. Chem. 92, 6768 (1988). doi: https://doi.org/10.1021/j100334a054

16.

Czarnecki

M.A.

, “Near-infrared spectroscopic study of self-association of octanoic acid”, Chem. Phys. Lett. 368, 115 (2003). doi: https://doi.org/10.1016/S0009-2614(02)01766-9

Quantum Chemical Calculations of Basic Molecules: Alcohols and Carboxylic Acids

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