In this work, the theoretical studies on the molecular structure are presented for 2-Acetyl-5-chloro-thiophene thiosemicarbazone and its Ni(II) and Zn(II) complexes. The optimized molecular geometry and fundamental vibrational frequency values have been investigated with the help of DFT/B3LYP method using 6-31G(d,p) basis set and they are found to be in agreement with the experimental values. Additionally, frontier molecular orbital energies (HOMO, LUMO) and their energy gaps (∆E) are calculated by the same method. The HOMO and LUMO analysis are used to determine some molecular properties such as chemical potential, hardness, softness and electronegativity. Furthermore, Hirshfeld surface analyses and fingerprint plots have been used for visualizing and exploring intermolecular interactions in the crystal structure and for determining the percentage contribution of these interactions on the surface. The Hirshfeld surface analysis and the 2D fingerprint plots indicate that the crystal packing of the compounds is dominated by Cl···H/H···Cl, S···H/ H···S, N···H/ H···N and H···H contacts.
thiosemicarbazones, DFT calculations, Hirshfeld surface analysis
Birincil Dil | İngilizce |
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Konular | Mühendislik, Kimya |
Bölüm | Research Article |
Yazarlar | |
Teşekkür | The author thanks Muhittin Aygün from Dokuz Eylül University, Department of Physics for the use of the Gaussian 09W/G View package programs. Dokuz Eylül University for the use of the Oxford Rigaku Xcalibur Eos Diffractometer (purchased under University Research Grant No: 2010.KB.FEN.13) is also greatly acknowledged. |
Yayımlanma Tarihi | 15 Haziran 2021 |
Başvuru Tarihi | 19 Aralık 2020 |
Kabul Tarihi | 22 Şubat 2021 |
Yayınlandığı Sayı | Yıl 2021, Cilt 5, Sayı 1 |
Bibtex | @araştırma makalesi { tcandtc843329, journal = {Turkish Computational and Theoretical Chemistry}, issn = {2587-1722}, eissn = {2602-3237}, address = {}, publisher = {Koray SAYIN}, year = {2021}, volume = {5}, pages = {27 - 38}, doi = {10.33435/tcandtc.843329}, title = {2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies}, key = {cite}, author = {Şen, Betül} } |
APA | Şen, B. (2021). 2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies . Turkish Computational and Theoretical Chemistry , 5 (1) , 27-38 . DOI: 10.33435/tcandtc.843329 |
MLA | Şen, B. "2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies" . Turkish Computational and Theoretical Chemistry 5 (2021 ): 27-38 <https://dergipark.org.tr/tr/pub/tcandtc/issue/60170/843329> |
Chicago | Şen, B. "2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies". Turkish Computational and Theoretical Chemistry 5 (2021 ): 27-38 |
RIS | TY - JOUR T1 - 2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies AU - Betül Şen Y1 - 2021 PY - 2021 N1 - doi: 10.33435/tcandtc.843329 DO - 10.33435/tcandtc.843329 T2 - Turkish Computational and Theoretical Chemistry JF - Journal JO - JOR SP - 27 EP - 38 VL - 5 IS - 1 SN - 2587-1722-2602-3237 M3 - doi: 10.33435/tcandtc.843329 UR - https://doi.org/10.33435/tcandtc.843329 Y2 - 2021 ER - |
EndNote | %0 Turkish Computational and Theoretical Chemistry 2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies %A Betül Şen %T 2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies %D 2021 %J Turkish Computational and Theoretical Chemistry %P 2587-1722-2602-3237 %V 5 %N 1 %R doi: 10.33435/tcandtc.843329 %U 10.33435/tcandtc.843329 |
ISNAD | Şen, Betül . "2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies". Turkish Computational and Theoretical Chemistry 5 / 1 (Haziran 2021): 27-38 . https://doi.org/10.33435/tcandtc.843329 |
AMA | Şen B. 2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies. Turkish Comp Theo Chem (TC&TC). 2021; 5(1): 27-38. |
Vancouver | Şen B. 2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies. Turkish Computational and Theoretical Chemistry. 2021; 5(1): 27-38. |
IEEE | B. Şen , "2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies", Turkish Computational and Theoretical Chemistry, c. 5, sayı. 1, ss. 27-38, Haz. 2021, doi:10.33435/tcandtc.843329 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)