Synthesis, structure elucidation and DFT studies of new thiadiazoles

Abdul Amir H. Kadhum, Ahmed A. Al-Amiery, Mukaram Shikara, Abu Bakar Mohamad

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

A series of previously unavailable derivatives of coumarins were synthesized via the reaction of 4- hydroxycoumarin with ethyl bromoacetate which were then cyclized with thiosemicarbazide. The structures of all synthesized compounds were confirmed by nuclear magnetic resonance (NMR) and infra red (IR) spectroscopic techniques in addition to the use of elemental analysis method (CHN). Selected optimized geometrical parameters, have been reported and highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) energies and structures were elucidation.

Original languageEnglish
Pages (from-to)6692-6697
Number of pages6
JournalInternational Journal of Physical Sciences
Volume6
Issue number29
DOIs
Publication statusPublished - 16 Nov 2011

Fingerprint

Thiadiazoles
Molecular orbitals
Discrete Fourier transforms
molecular orbitals
Coumarins
synthesis
Nuclear magnetic resonance
Infrared radiation
Derivatives
nuclear magnetic resonance
Chemical analysis
energy
4-hydroxycoumarin
ethyl bromoacetate
thiosemicarbazide

Keywords

  • 4-hydroxycoumarin
  • DFT
  • Ethyl bromoacetate
  • HOMO-LUMO energies
  • Nitrous acid
  • Thiosemicarbazide

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Electronic, Optical and Magnetic Materials

Cite this

Synthesis, structure elucidation and DFT studies of new thiadiazoles. / Kadhum, Abdul Amir H.; Al-Amiery, Ahmed A.; Shikara, Mukaram; Mohamad, Abu Bakar.

In: International Journal of Physical Sciences, Vol. 6, No. 29, 16.11.2011, p. 6692-6697.

Research output: Contribution to journalArticle

Kadhum, Abdul Amir H. ; Al-Amiery, Ahmed A. ; Shikara, Mukaram ; Mohamad, Abu Bakar. / Synthesis, structure elucidation and DFT studies of new thiadiazoles. In: International Journal of Physical Sciences. 2011 ; Vol. 6, No. 29. pp. 6692-6697.
@article{510979be38bd43ebb2a471b32a39a605,
title = "Synthesis, structure elucidation and DFT studies of new thiadiazoles",
abstract = "A series of previously unavailable derivatives of coumarins were synthesized via the reaction of 4- hydroxycoumarin with ethyl bromoacetate which were then cyclized with thiosemicarbazide. The structures of all synthesized compounds were confirmed by nuclear magnetic resonance (NMR) and infra red (IR) spectroscopic techniques in addition to the use of elemental analysis method (CHN). Selected optimized geometrical parameters, have been reported and highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) energies and structures were elucidation.",
keywords = "4-hydroxycoumarin, DFT, Ethyl bromoacetate, HOMO-LUMO energies, Nitrous acid, Thiosemicarbazide",
author = "Kadhum, {Abdul Amir H.} and Al-Amiery, {Ahmed A.} and Mukaram Shikara and Mohamad, {Abu Bakar}",
year = "2011",
month = "11",
day = "16",
doi = "10.5897/IJPS11.1512",
language = "English",
volume = "6",
pages = "6692--6697",
journal = "International Journal of Physical Sciences",
issn = "1992-1950",
publisher = "Academic Journals",
number = "29",

}

TY - JOUR

T1 - Synthesis, structure elucidation and DFT studies of new thiadiazoles

AU - Kadhum, Abdul Amir H.

AU - Al-Amiery, Ahmed A.

AU - Shikara, Mukaram

AU - Mohamad, Abu Bakar

PY - 2011/11/16

Y1 - 2011/11/16

N2 - A series of previously unavailable derivatives of coumarins were synthesized via the reaction of 4- hydroxycoumarin with ethyl bromoacetate which were then cyclized with thiosemicarbazide. The structures of all synthesized compounds were confirmed by nuclear magnetic resonance (NMR) and infra red (IR) spectroscopic techniques in addition to the use of elemental analysis method (CHN). Selected optimized geometrical parameters, have been reported and highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) energies and structures were elucidation.

AB - A series of previously unavailable derivatives of coumarins were synthesized via the reaction of 4- hydroxycoumarin with ethyl bromoacetate which were then cyclized with thiosemicarbazide. The structures of all synthesized compounds were confirmed by nuclear magnetic resonance (NMR) and infra red (IR) spectroscopic techniques in addition to the use of elemental analysis method (CHN). Selected optimized geometrical parameters, have been reported and highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) energies and structures were elucidation.

KW - 4-hydroxycoumarin

KW - DFT

KW - Ethyl bromoacetate

KW - HOMO-LUMO energies

KW - Nitrous acid

KW - Thiosemicarbazide

UR - http://www.scopus.com/inward/record.url?scp=81855219048&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=81855219048&partnerID=8YFLogxK

U2 - 10.5897/IJPS11.1512

DO - 10.5897/IJPS11.1512

M3 - Article

AN - SCOPUS:81855219048

VL - 6

SP - 6692

EP - 6697

JO - International Journal of Physical Sciences

JF - International Journal of Physical Sciences

SN - 1992-1950

IS - 29

ER -