Year 2006, Volume 1 , Issue 1, Pages 57 - 63 2006-06-01

MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF N-AMINOPHTHALIMIDE

Fatih UCUN [1] , Adnan SAĞLAM [2]


Abstract: The molecular structure, vibrational frequencies and the corresponding assignments of N-aminophthalimide (NAPH) in the ground state have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-31G (d, p) basis set. The calculations were utilized in the CS symmetry of NAPH. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that B3LYP is superior to the scaled HF method. Theoretical infrared intensities and Raman activities were also reported. Key words: N-aminophthalimide; vibrations; IR spectra; Raman spectra; HF; DFT N-AMİNOFİTALOMİD'İN MOLEKÜLER YAPISI VE TİTREŞİM FREKANSLARI Özet: Temel haldeki N-aminofitalamidin (NAPH) moleküler yapısı, titreşim frekansları ve uygun mod tanımlamaları, 6-31 G (d, p) temel setli Hartree-Fock (HF) ve yoğunluk fonksiyonu metodları (B3LYP) kullanılarak hesaplandı. Hesaplamalar, NAPH'ın CS simetrisine uyarlandı. Elde edilen titreşim frekansları ve optimize geometrik parametreleri (bağ uzunlukları ve bağ açıları), deneysel değerlerle iyi bir uyum içinde olduğu görüldü. Deneysel ve teorik sonuçların karşılaştırılması, B3LYP'nin HF metodundan daha üstün olduğunu gösterdi. Ayrıca teorik infrared şiddetleri ve Raman aktiviteleri verildi. Anahtar Kelimeler: N-aminofitalamidin; titreşimler; IR spektrumu; Raman Spektrumu; HF; DFT
N-aminofitalamidin, titreşimler, IR spektrumu, Raman
  • ATKINSON RS, BARHER E, 1995, Chemical Communications, 819.
  • ATKINSON RS, GRIMSHIRE MJ, KELLY BJ, 1998, Tetrahedron 45, 2875.
  • BROSSE N, PINTO M-F, JAMART-GREGOIRE B, 2003, European Journal of Organic Chemistry, 4757.
  • COOGAN MP, PLATTS JA, HAIGH RG, 2002, Sulfur Letters, 25, 251.
  • FRISH A, NIELSEN AB, HOLDER AJ, 2001, Gauss View User Manual, Gaussian Inc. Pittsburg, PA.
  • FINAR LL, 1995. Organic Chemistry Vol-1, Longman, England.
  • FORESMAN JB, FRISH A, 1996, Expoloring Chemistry with Electronic Structure Methods, 2. Ed., Gaussian, Inc. Pittsburgh, PA.
  • HEARN MJ, LECERO ER, 1982, J. Heterocycl Chemistry, 19, 1587.
  • JONES DW, THORNTON-PETT M, 1995, Journal of the Chemical Society, Perkin Transactions, 1, 809.
  • KUZNETSOV MA, KUZNETSOVA LM, SCHANTL JG, WURST K, 2001, European Journal of Organic Chemistry, 1309.
  • LOEHLIN JH, 1985, Acta Crysatallographia, C 41, 210.
  • PUVIARASAN N, ARJUNAN V, MOHAN S, 2002, Turkish Journal of Chemistry, 26, 323.
  • WILSON EB, DECIUS JC, CROSS PC, 2002, Molecular Vibrations, Dover Pub. Inc., New York.
Primary Language en
Subjects Physics, Applied
Journal Section Makaleler
Authors

Author: Fatih UCUN

Author: Adnan SAĞLAM

Dates

Publication Date : June 1, 2006

Bibtex @research article { sdufeffd134598, journal = {Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi}, issn = {}, eissn = {1306-7575}, address = {}, publisher = {Süleyman Demirel University}, year = {2006}, volume = {1}, pages = {57 - 63}, doi = {}, title = {MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF N-AMINOPHTHALIMIDE}, key = {cite}, author = {UCUN, Fatih and SAĞLAM, Adnan} }
APA UCUN, F , SAĞLAM, A . (2006). MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF N-AMINOPHTHALIMIDE. Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi , 1 (1) , 57-63 . Retrieved from https://dergipark.org.tr/en/pub/sdufeffd/issue/11264/134598
MLA UCUN, F , SAĞLAM, A . "MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF N-AMINOPHTHALIMIDE". Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi 1 (2006 ): 57-63 <https://dergipark.org.tr/en/pub/sdufeffd/issue/11264/134598>
Chicago UCUN, F , SAĞLAM, A . "MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF N-AMINOPHTHALIMIDE". Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi 1 (2006 ): 57-63
RIS TY - JOUR T1 - MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF N-AMINOPHTHALIMIDE AU - Fatih UCUN , Adnan SAĞLAM Y1 - 2006 PY - 2006 N1 - DO - T2 - Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi JF - Journal JO - JOR SP - 57 EP - 63 VL - 1 IS - 1 SN - -1306-7575 M3 - UR - Y2 - 2019 ER -
EndNote %0 Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF N-AMINOPHTHALIMIDE %A Fatih UCUN , Adnan SAĞLAM %T MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF N-AMINOPHTHALIMIDE %D 2006 %J Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi %P -1306-7575 %V 1 %N 1 %R %U
ISNAD UCUN, Fatih , SAĞLAM, Adnan . "MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF N-AMINOPHTHALIMIDE". Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi 1 / 1 (June 2006): 57-63 .
AMA UCUN F , SAĞLAM A . MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF N-AMINOPHTHALIMIDE. SDÜFEFFD. 2006; 1(1): 57-63.
Vancouver UCUN F , SAĞLAM A . MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF N-AMINOPHTHALIMIDE. Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi. 2006; 1(1): 63-57.