Theoretical investigation of the interaction between 2-pyridone/2-hydroxypyridine and ammonia

Ahmed Dkhissi; Ludwik Adamowicz; Guido Maes

doi:10.1021/jp0001586

Theoretical investigation of the interaction between 2-pyridone/2-hydroxypyridine and ammonia

Ahmed Dkhissi
, Ludwik Adamowicz
, Guido Maes

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

Abstract

The structures and harmonic vibrational frequencies of the closed complexes 2-pyridone-NH₃ (2PY-NH₃), 2-hydroxypyridine-NH₃ (2HP-NH₃), 2-pyridone-(NH₃)₂ (2PY-(NH₃)₂), and 2-hydroxypyridine-(NH₃)₂ (2HP-(NH₃)₂) were studied using the density functional theory (DFT). The final energies of each complex were obtained using the B3-LYP and MP2 methods. The NH₃ molecule is both a proton donor and a proton acceptor in the 2PY-NH₃ and 2HP-NH₃ complexes, while in the 2PY-(NH₃)₂ and 2HP-(NH₃)₂ systems, the ammonia dimer acts both as a proton donor and a proton acceptor. Comparison is made between the theoretical results and recent experimental results for the 2PY-NH₃ and 2PY-(NH₃)₂ complexes. In the heterotrimer complexes, the cooperative effects are substantial and this is reflected by the intermolecular distance of the ammonia dimer, by the elongation of the NH bond length, by the frequency shift of the v(NH) mode, and by the additive interaction energy.

Original language	English (US)
Pages (from-to)	5625-5630
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	104
Issue number	23
DOIs	https://doi.org/10.1021/jp0001586
State	Published - Jun 15 2000

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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title = "Theoretical investigation of the interaction between 2-pyridone/2-hydroxypyridine and ammonia",

abstract = "The structures and harmonic vibrational frequencies of the closed complexes 2-pyridone-NH3 (2PY-NH3), 2-hydroxypyridine-NH3 (2HP-NH3), 2-pyridone-(NH3)2 (2PY-(NH3)2), and 2-hydroxypyridine-(NH3)2 (2HP-(NH3)2) were studied using the density functional theory (DFT). The final energies of each complex were obtained using the B3-LYP and MP2 methods. The NH3 molecule is both a proton donor and a proton acceptor in the 2PY-NH3 and 2HP-NH3 complexes, while in the 2PY-(NH3)2 and 2HP-(NH3)2 systems, the ammonia dimer acts both as a proton donor and a proton acceptor. Comparison is made between the theoretical results and recent experimental results for the 2PY-NH3 and 2PY-(NH3)2 complexes. In the heterotrimer complexes, the cooperative effects are substantial and this is reflected by the intermolecular distance of the ammonia dimer, by the elongation of the NH bond length, by the frequency shift of the v(NH) mode, and by the additive interaction energy.",

author = "Ahmed Dkhissi and Ludwik Adamowicz and Guido Maes",

year = "2000",

month = jun,

day = "15",

doi = "10.1021/jp0001586",

language = "English (US)",

volume = "104",

pages = "5625--5630",

journal = "Journal of Physical Chemistry A",

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publisher = "American Chemical Society",

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T1 - Theoretical investigation of the interaction between 2-pyridone/2-hydroxypyridine and ammonia

AU - Dkhissi, Ahmed

AU - Adamowicz, Ludwik

AU - Maes, Guido

PY - 2000/6/15

Y1 - 2000/6/15

N2 - The structures and harmonic vibrational frequencies of the closed complexes 2-pyridone-NH3 (2PY-NH3), 2-hydroxypyridine-NH3 (2HP-NH3), 2-pyridone-(NH3)2 (2PY-(NH3)2), and 2-hydroxypyridine-(NH3)2 (2HP-(NH3)2) were studied using the density functional theory (DFT). The final energies of each complex were obtained using the B3-LYP and MP2 methods. The NH3 molecule is both a proton donor and a proton acceptor in the 2PY-NH3 and 2HP-NH3 complexes, while in the 2PY-(NH3)2 and 2HP-(NH3)2 systems, the ammonia dimer acts both as a proton donor and a proton acceptor. Comparison is made between the theoretical results and recent experimental results for the 2PY-NH3 and 2PY-(NH3)2 complexes. In the heterotrimer complexes, the cooperative effects are substantial and this is reflected by the intermolecular distance of the ammonia dimer, by the elongation of the NH bond length, by the frequency shift of the v(NH) mode, and by the additive interaction energy.

AB - The structures and harmonic vibrational frequencies of the closed complexes 2-pyridone-NH3 (2PY-NH3), 2-hydroxypyridine-NH3 (2HP-NH3), 2-pyridone-(NH3)2 (2PY-(NH3)2), and 2-hydroxypyridine-(NH3)2 (2HP-(NH3)2) were studied using the density functional theory (DFT). The final energies of each complex were obtained using the B3-LYP and MP2 methods. The NH3 molecule is both a proton donor and a proton acceptor in the 2PY-NH3 and 2HP-NH3 complexes, while in the 2PY-(NH3)2 and 2HP-(NH3)2 systems, the ammonia dimer acts both as a proton donor and a proton acceptor. Comparison is made between the theoretical results and recent experimental results for the 2PY-NH3 and 2PY-(NH3)2 complexes. In the heterotrimer complexes, the cooperative effects are substantial and this is reflected by the intermolecular distance of the ammonia dimer, by the elongation of the NH bond length, by the frequency shift of the v(NH) mode, and by the additive interaction energy.

UR - https://www.scopus.com/pages/publications/0033687298

UR - https://www.scopus.com/pages/publications/0033687298#tab=citedBy

U2 - 10.1021/jp0001586

DO - 10.1021/jp0001586

M3 - Article

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SN - 1089-5639

VL - 104

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 23

ER -

Theoretical investigation of the interaction between 2-pyridone/2-hydroxypyridine and ammonia

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