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Volumn 12, Issue 34, 2006, Pages 8687-8695

Theoretical investigation of the second-order nonlinear optical properties of helical pyridine-pyrimidine oligomers

Author keywords

Helical structures; Nitrogen heterocycles; Nonlinear optics; Substituent effects

Indexed keywords

AMINES; MOLECULAR DYNAMICS; NONLINEAR OPTICS; OPTICAL PROPERTIES; RAYLEIGH SCATTERING; SUPRAMOLECULAR CHEMISTRY;

EID: 33845223895     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200600551     Document Type: Article
Times cited : (38)

References (78)
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    • a) This force field is a modified version of the parent MM2 from N. L. Allinger, J. Am. Chem. Soc. 1977, 99, 8127-8134;
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    • note
    • For the n = 8 helix, a punctual calculation carried out using the B3LYP exchange-correlation functional and the 6-31G* basis set provides a value of 4.33 Å for the pitch and 13.37 Å for the length. Due to the important computational needs DFT geometry optimizations of other helices, as well as with other functionals, have not been performed.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.