In this study, the conformations of 4-fluorobenzyl
alcohol (4FBA) molecule were studied by using DFT/B3LYP/6-311++G(d,p) method.
Optimized geometry and energies of compound were determined. 4FBA has two
conformers (4FBA-I and 4FAB-II) with minimal energies and stable structures.
The difference relative electronic energy of the two conformers were calculated
about 3.6 kJ mol-1. Barrier energy was calculated as a very small
value (2,49 kJ mol-1). This may cause conformational relaxation to
the most stable conformer. The stabilization energies and donor-acceptor
interactions of the 4FBA-I and 4FBA-II formations were performed by natural bond
orbital (NBO) analysis. Besides to NBO
interactions, electronic delocalization was observed over carbon atoms of the
benzene ring, and this can be explained by p→p* orbital
interaction. In addition, the energy difference between the highest occupied
molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) was
calculated and found to be 6.038 and 6.142 eV for 4FBA-I and 4FBA-II,
respectively.
Primary Language | Turkish |
---|---|
Subjects | Engineering |
Journal Section | Articles |
Authors | |
Publication Date | December 25, 2019 |
Published in Issue | Year 2019 |
e-ISSN :1308-6529
Linking ISSN (ISSN-L): 1300-7688
Dergide yayımlanan tüm makalelere ücretiz olarak erişilebilinir ve Creative Commons CC BY-NC Atıf-GayriTicari lisansı ile açık erişime sunulur. Tüm yazarlar ve diğer dergi kullanıcıları bu durumu kabul etmiş sayılırlar. CC BY-NC lisansı hakkında detaylı bilgiye erişmek için tıklayınız.