In this chapter we will review the main methodological aspects providing the background for the computational study of thermochemical and spectroscopic properties of molecular systems. A variety of spectroscopies covering a large interval of the electromagnetic spectrum, from the radiofrequencies to the UV-Vis zones, have been applied to a selected set of molecular systems of interest in organometallic chemistry. Both isolated molecules in the gas and condensed phases and nanosystems have been studied, giving particular emphasis to the interplay between experiment and theory: stereoelectronic, vibrational, vibronic, and environmental effects are discussed for few illustrative examples. © 2015 Wiley-VCH Verlag GmbH & Co. KGaA. All rights reserved.

Computational Tools for Structure, Spectroscopy and Thermochemistry / Barone, Vincenzo; Biczysko, M.; Carnimeo, Ivan. - (2014), pp. 249-320. [10.1002/9783527678211.ch10]

Computational Tools for Structure, Spectroscopy and Thermochemistry

CARNIMEO, Ivan
2014

Abstract

In this chapter we will review the main methodological aspects providing the background for the computational study of thermochemical and spectroscopic properties of molecular systems. A variety of spectroscopies covering a large interval of the electromagnetic spectrum, from the radiofrequencies to the UV-Vis zones, have been applied to a selected set of molecular systems of interest in organometallic chemistry. Both isolated molecules in the gas and condensed phases and nanosystems have been studied, giving particular emphasis to the interplay between experiment and theory: stereoelectronic, vibrational, vibronic, and environmental effects are discussed for few illustrative examples. © 2015 Wiley-VCH Verlag GmbH & Co. KGaA. All rights reserved.
Understanding Organometallic Reaction Mechanisms and Catalysis
249
320
https://books.google.it/books?id=OmhmBAAAQBAJ&pg=PT387&lpg=PT387&dq=Computational+Tools+for+Structure,+Spectroscopy+Thermochemistry&source=bl&ots=bmjxWGQjSA&sig=fausiI3Q750cgVcbqVeD_BJfeS0&hl=it&sa=X&ved=0ahUKEwjkutGo_MHTAhUB0hoKHbXODP8Q6AEINjAC#v=onepage&q=Computational%20Tools%20for%20Structure%2C%20Spectroscopy%20Thermochemistry&f=false
Barone, Vincenzo; Biczysko, M.; Carnimeo, Ivan
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11767/33324
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 1
  • ???jsp.display-item.citation.isi??? ND
social impact