Conţinutul numărului revistei |
Articolul precedent |
Articolul urmator |
786 11 |
Ultima descărcare din IBN: 2024-02-01 13:40 |
Căutarea după subiecte similare conform CZU |
54:577+544 (1) |
Chemistry. Crystallography. Mineralogy (1997) |
Material bases of life. Biochemistry. Molecular biology. Biophysics (657) |
Physical chemistry (481) |
SM ISO690:2012 AL-YASARI, Rajaa Khedir. Studies of the substitution effects on the electronic properties for biphenyl and derivative molecules by using DFT method. In: Chemistry Journal of Moldova, 2016, nr. 1(11), pp. 61-68. ISSN 1857-1727. DOI: https://doi.org/10.19261/cjm.2016.11(1).08 |
EXPORT metadate: Google Scholar Crossref CERIF DataCite Dublin Core |
Chemistry Journal of Moldova | |||||
Numărul 1(11) / 2016 / ISSN 1857-1727 /ISSNe 2345-1688 | |||||
|
|||||
DOI: https://doi.org/10.19261/cjm.2016.11(1).08 | |||||
CZU: 54:577+544 | |||||
Pag. 61-68 | |||||
|
|||||
Descarcă PDF | |||||
Rezumat | |||||
DFT method has been carried out to study the substitution effects of NO2 group on the electronic properties (ionization potential, electron affi nity, electronegativity, hardness, softness and electrophilicity index) and IR spectral properties of biphenyl and derivative molecules by using the B3LYP functional and the 3-21G basis set, as well as the optimization structure. The calculated values of HOMO and LUMO energies, as well as predicted by ChemBioDraw program 1H and 13C NMR spectra for the studied compounds are in a good agreement with experimental data. All properties were calculated by using Gaussian 09 program and GaussianView 5.08 program, except NMR characteristics. |
|||||
Cuvinte-cheie DFT calculation, Electronic properties, IR and NMR spectra, biphenyl molecule |
|||||
|
Crossref XML Export
<?xml version='1.0' encoding='utf-8'?> <doi_batch version='4.3.7' xmlns='http://www.crossref.org/schema/4.3.7' xmlns:xsi='http://www.w3.org/2001/XMLSchema-instance' xsi:schemaLocation='http://www.crossref.org/schema/4.3.7 http://www.crossref.org/schema/deposit/crossref4.3.7.xsd'> <head> <doi_batch_id>ibn-45626</doi_batch_id> <timestamp>1711665828</timestamp> <depositor> <depositor_name>Information Society Development Instiute, Republic of Moldova</depositor_name> <email_address>idsi@asm.md</email_address> </depositor> <registrant>Institutul de Chimie al AŞM</registrant> </head> <body> <journal> <journal_metadata> <full_title>Chemistry Journal of Moldova</full_title> <issn media_type='print'>18571727</issn> <doi_data> <doi>10.19261</doi> <resource>http://www.crossref.org/</resource> </doi_data> </journal_metadata> <journal_issue> <publication_date media_type='print'> <year>2016</year> </publication_date> <issue>1(11)</issue> </journal_issue> <journal_article publication_type='full_text'><titles> <title>Studies of the substitution effects on the electronic properties for biphenyl and derivative molecules by using DFT method</title> </titles> <contributors> <person_name sequence='first' contributor_role='author'> <given_name>Rajaa Khedir </given_name> <surname>Al-Yasari</surname> </person_name> </contributors> <publication_date media_type='print'> <year>2016</year> </publication_date> <pages> <first_page>61</first_page> <last_page>68</last_page> </pages> <doi_data> <doi>10.19261/cjm.2016.11(1).08</doi> <resource>http://www.crossref.org/</resource> </doi_data> </journal_article> </journal> </body> </doi_batch>