Earticle

초록

영어

In this study, Proline pentamer model was used to investigate change in the dihedral angle, intramolecular hydrogen bonding and formation energies during structural optimization. L-Proline (LP, as an imino acid residue) pentamers having four conformation types [β: φ/ψ=t−/t+, α: φ/ψ=g−/g−, PPII: φ/ψ=g−/t+ and P-like: φ/ψ= g−/g+] were carried out by QCC [B3LYP/6-31G(d,p)]. The optimized structure and formation energy were examined for designated structure. In LP, P-like and PPII types did not change by optimization, and β types were transformed into PPII having no H-bond independently of the designated ψ values. PPII was more stable than P-like by about 2.2 kcal/mol/mu. The hydrogen bond distances of d2(4-6) type H-bonds were 1.94 - 2.00Å. In order to understand the processes of the transformations, the changes of φ/ψ, distances of NH-OC (dNH/CO) and formation energies (ΔE, kcal/mol/mu) were examined.

목차

Abstract
1. INTRODUCTION
2. QUANTUM CHEMICAL CALCULATIONS (QCC)
2.1 Calculation models
2.2 Structural optimizations
3. RESULT AND DISCUSSION
3.1 Optimized structure and energy
3.2 Optimization process
4. CONCLUSION
ACKNOWLEDGEMENT
REFERENCES

키워드

저자

• Jae-Ho Sim [ Dept. of Advanced Materials & Chemical Engineering, Halla University ] Corresponding Author

참고문헌

발행기관

간행물

표지보기 관심저널 등록

• 간행물명

  International Journal of Advanced Culture Technology(IJACT)

• 간기

  계간

• pISSN

  2288-7202

• eISSN

  2288-7318

• 수록기간

  2013~2025

• 등재여부

  KCI 등재

• 십진분류

  KDC 600 DDC 700