THEORETICAL STUDY OF SUBSTITUENT EFFECTS ON ELECTRONIC AND STRUCTURAL PROPERTIES OF2, 4-DIAMINO-5-PARA-SUBSTITUTED-PHENYL-6-ETHYL-PYRIMIDINES

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SALEH B.A.; ABOOD H.A.; MIYAMOTO R.; BORTOLUZZI M.

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Paper Information

Journal: JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS) Year:2011 | Volume:8 | Issue:3 Page(s): 653-661

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Title

THEORETICAL STUDY OF SUBSTITUENT EFFECTS ON ELECTRONIC AND STRUCTURAL PROPERTIES OF2, 4-DIAMINO-5-PARA-SUBSTITUTED-PHENYL-6-ETHYL-PYRIMIDINES

Author(s)

SALEH B.A. | ABOOD H.A. | MIYAMOTO R. | BORTOLUZZI M. | Issue Writer Certificate

Keywords

SUBSTITUENT EFFECT

HOMO AND LUMO

PYRIMETHAMINE

DFT METHOD

MSP AND DSP MODELS

Abstract

Density functional theory (DFT) method at the level of B3LYP with 6-311G (d) basis set was used to investigate the effects of a variety of substituents (H, NH2, NMe2, OCH3, CH3, Cl, Br, CN, NO2) on the electronic and structural properties of 2, 4-diamino- 5-p-substituted-phenyl-6-ethyl-pyrimidines. The investigation showed that the atomization energy was affected by substitution.Likewise, the molecular orbitals HOMO AND LUMO and energy gap DE were affected by the substituent. Dipole moment was also affected by the introduction of the substituent. On the other hand, the Mulliken charges at only C1', C2 and N7, were correlated with both MSP AND DSP MODELS.

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APA: Copy

SALEH, B.A., ABOOD, H.A., MIYAMOTO, R., & BORTOLUZZI, M.. (2011). THEORETICAL STUDY OF SUBSTITUENT EFFECTS ON ELECTRONIC AND STRUCTURAL PROPERTIES OF2, 4-DIAMINO-5-PARA-SUBSTITUTED-PHENYL-6-ETHYL-PYRIMIDINES. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), 8(3), 653-661. SID. https://sid.ir/paper/282600/en

Vancouver: Copy

SALEH B.A., ABOOD H.A., MIYAMOTO R., BORTOLUZZI M.. THEORETICAL STUDY OF SUBSTITUENT EFFECTS ON ELECTRONIC AND STRUCTURAL PROPERTIES OF2, 4-DIAMINO-5-PARA-SUBSTITUTED-PHENYL-6-ETHYL-PYRIMIDINES. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)[Internet]. 2011;8(3):653-661. Available from: https://sid.ir/paper/282600/en

IEEE: Copy

B.A. SALEH, H.A. ABOOD, R. MIYAMOTO, and M. BORTOLUZZI, “THEORETICAL STUDY OF SUBSTITUENT EFFECTS ON ELECTRONIC AND STRUCTURAL PROPERTIES OF2, 4-DIAMINO-5-PARA-SUBSTITUTED-PHENYL-6-ETHYL-PYRIMIDINES,” JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), vol. 8, no. 3, pp. 653–661, 2011, [Online]. Available: https://sid.ir/paper/282600/en

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