THEORETICAL CONFORMATIONAL ANALYSIS OF 8-(P-TOLYL)NAPHTHALEN-1-OL

Year 2013, Issue: 030, 1 - 8, 15.04.2013

Mahir Tursun Nesrin Emir İmren Sivrikaya Barış Can Palas

Abstract

Theoretical conformational analysis of 8-(p-tolyl)naphthalen-1-ol (8tn) has been performed in terms of

semiempirical (AM1, PM3 and PM6), ab-initio Hartree Fock (HF) and density functional theory (DFT:

B-LYP, B-P86, B3-PW91, B3-LYP) methods with the 6-31G(d) and 6-31++G(d) basis sets. Regarding all

the calculations, C1 form of 8tn (C17H14O) seems energetically more favorable and the lowest energy case

for the optimized structures have been obtained with B3LYP/6-31++G(d) level.

Keywords

8-(p-tolyl)naphthalen-1-ol, Naphthalene derivatives, Molecular structure, DFT

8-(P-TOLYL)NAFTALİN-1-OL MOLEKÜLÜNÜN KURAMSAL KONFORMASYON ANALİZİ

Abstract

8-(P-Tolyl)Naftalin-1-Ol (8tn) molekülünün kuramsal konformasyon analizi 6-31G(d) ve 6-31++G(d) baz

setleri kullanılarak yarı deneysel (AM1, PM3 ve PM6), ab-initio Hartree Fock (HF) ve yoğunluk

fonksiyonel teori (DFT: B-LYP, B-P86, B3-PW91, B3-LYP) yöntemleri ile incelenmektedir. Tüm

hesaplamalara göre 8tn (C17H14O) molekülünün enerji olarak en tercih edilebilir formu C1 olarak

görülmekte ve optimize yapı için en düşük enerji B3LYP/6-31++G(d) yöntemi ile elde edilmektedir.

Keywords

8-(p-tolyl)naftalin-1-ol, Naftalin türevleri, Moleküler yapı, DFT

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