Evaluation of the intramolecular hydrogen bond enthalpy by means of specialized quantum chemical methods

Pankratov, A. N.; Shalabay, Alexei V.

doi:10.2298/jsc0702151p

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2008

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“…The AM1 method and DFT in the Gaussian 03 program 18 were successfully employed to study the electronic structures and spectroscopic characteristics of supramolecular complexes, [19][20][21][22] intramolecular hydrogen bonding species, 23 conducting polymers 24,25 and carbon clusters. [26][27][28][29] Based on the B3LYP/6-31G(d) optimized geometries of the compounds, the configuration interaction was investigated using the Indo/Cis method.…”

Section: Methodsmentioning

confidence: 99%

Electronic structures and spectra of conducting anthracene derivatives

Wang

2008

JSCS

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Theoretical studies on anthracene and a series of its derivatives were performed using the AM1 method and DFT. Based on B3LYP/6-31G(d) optimized geometries, the electronic, IR and NMR spectra of anthracene oligomers were calculated using the Indo/Cis, AM1 and B3LYP/6-31G(d) methods, respectively. The energy gaps of the oligomers decreased and the main absorptions in the electronic spectra of the oligomers were red-shifted, whereas the IR frequencies for some of the C=C and C-H bonds were blue-shifted with increasing chain length and in the presence of substituents. The 13 C-NMR chemical shifts of the bridged carbon atoms were upfield shifted in the presence of an electron-donating group, while the chemical shifts of the carbon atoms on the two side rings of the anthracene moiety shifted downfield in the presence of an electron-withdrawing group.

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Section: Methodsmentioning

confidence: 99%

Electronic structures and spectra of conducting anthracene derivatives

Wang

2008

JSCS

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Evaluation of the intramolecular hydrogen bond enthalpy by means of specialized quantum chemical methods

Cited by 1 publication

References 15 publications

Electronic structures and spectra of conducting anthracene derivatives

Electronic structures and spectra of conducting anthracene derivatives

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