Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 김기현 | - |
dc.date.accessioned | 2021-03-25T01:46:21Z | - |
dc.date.available | 2021-03-25T01:46:21Z | - |
dc.date.issued | 2020-01 | - |
dc.identifier.citation | JOURNAL OF MOLECULAR STRUCTURE, v. 1200, page. 1-8 | en_US |
dc.identifier.issn | 0022-2860 | - |
dc.identifier.issn | 1872-8014 | - |
dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S0022286019312104?via%3Dihub | - |
dc.identifier.uri | https://repository.hanyang.ac.kr/handle/20.500.11754/160857 | - |
dc.description.abstract | In this study, a quantum chemical model was developed to better account for the properties of a Schiff base, (Z)-1-(thiophen-2-yl-methyleneamino) propane-2-ol, which is derived from thiophene-2-carboxy aldehyde and 1-amino-2-propanol. To predict its molecular structure, the assignment of the vibrational wavelength (for FT-IR) and chemical shift (for (HNMR)-H-1) of (Z)-1-(thiophen-2-yl-methyleneamino) propane-2-ol was performed experimentally and theoretically. All of the theoretical calculations were performed using the Gaussian 09 program package. The theoretically and experimentally obtained results were in good agreement (R-2 ˃= 0.99). The energies of the highest occupied and lowest unoccupied molecular orbitals were estimated using B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)/6-311++G (d, p). Optimization of the structure of (Z)-1-(thiophen-2-yl-methyleneamino) propane-2-ol provided information concerning the stable form of the geometry of the molecule, stoichiometry of the complexes, and thermodynamic parameters (e.g., energy and entropy). The results indicate that the Schiff base formed stable complexes with Ni2+. The energy of the complex was much lower than that of the free Schiff base. The charge distribution values of each atom in the Schiff base were in agreement with the Pauling scale for electronegativity and vibrational wavelength. (C) 2019 Elsevier B.V. All rights reserved. | en_US |
dc.description.sponsorship | The authors thank the Department of Chemistry, Punjabi University, Patiala, India and the Federal Democratic Republic of Ethiopia for their support. KHK also acknowledges the support made by the R&D Center for Green Patrol Technologies through the R&D for Global Top Environmental Technologies funded by the Ministry of Environment (Grant No: 2018001850001) as well as by a grant from the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT & Future Planning (Grant No: 2016R1E1A1A01940995). This work was also supported by the "Cooperative Research Program for Agriculture Science & Technology Development (Project No. PJ014297)" Rural Development Administration, Republic of Korea. | en_US |
dc.language.iso | en | en_US |
dc.publisher | ELSEVIER | en_US |
dc.subject | DFT calculations | en_US |
dc.subject | HOMO | en_US |
dc.subject | LUMO | en_US |
dc.subject | Schiff base | en_US |
dc.title | Experimental and theoretical studies of the schiff base (Z)-1-(thiophen-2-yl- methyleneamino) propane-2-ol | en_US |
dc.type | Article | en_US |
dc.relation.volume | 1200 | - |
dc.identifier.doi | 10.1016/j.molstruc.2019.127104 | - |
dc.relation.page | 1-8 | - |
dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE | - |
dc.contributor.googleauthor | Berhanu, Asnake Lealem | - |
dc.contributor.googleauthor | Sharma, Neha | - |
dc.contributor.googleauthor | Mohiuddin, Irshad | - |
dc.contributor.googleauthor | Malik, Ashok Kumar | - |
dc.contributor.googleauthor | Aulakh, Jatinder Singh | - |
dc.contributor.googleauthor | Lee, Jechan | - |
dc.contributor.googleauthor | Kim, Ki-Hyun | - |
dc.relation.code | 2020051599 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF ENGINEERING[S] | - |
dc.sector.department | DEPARTMENT OF CIVIL AND ENVIRONMENTAL ENGINEERING | - |
dc.identifier.pid | kkim61 | - |
dc.identifier.researcherID | I-8499-2018 | - |
dc.identifier.orcid | https://orcid.org/0000-0003-0487-4242 | - |
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