DFT calculations of vibrational frequencies of 4-methoxyphenethyl alcohol

DFT calculations of vibrational frequencies of 4-methoxyphenethyl alcohol
การคำนวณความถี่ของการสั่นของ 4-เมทอกซีเฟนเอทิลแอลกอฮอล์โดยใช้ทฤษฎีดีเอฟที

Orawan Sirichote, Asst. Prof., D. of Chemistry, F. of Sci., PSU.
Kanidtha Hansongnern, D. of Chemistry, F. of Sci., PSU.
Corresponding e-mail : sorawan@ratree.psu.ac.th

Grant : PERP in Chemistry/ADB
Published : Research Report
Key words : DFT calculations, 4-methoxyphenethyl alcohol, vibrational frequencies

4-Methoxyphenethyl alcohol is the most effective attractant for the American northern corn rootworm adults (NCR), Diabrotica barberi Smith and Lawrence. It was interesting to study the vibrational spectrum of 4-methoxyphenethyl alcohol. The solid phase of 4-methoxyphenethyl alcohol was recorded by FT-IR spectrophotometer. Full geometry optimization and vibrational analysis were performed using density functional theory (DFT) at SVWN and pBP levels with DN* and DN** basis sets, respectively. Comparison of fundamental vibrational frequencies from experiment with DFT calculations was found that calculations from pBP/DN** gave the best agreement with experimental results. Its minimum mean absolute percentage deviation was 3.9%.

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