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  1. No Access

    Article

    A detail investigation of synergistic effects between the intramolecular hydrogen bond and π-electron delocalization in 3-hydroxy prop-2-en thial and its derivatives

    In the present work, a detailed investigation of synergistic effects between the intramolecular hydrogen bond (IMHB) and π-electron delocalization (π-ED) of 3-hydroxy prop-2-en thial (HPT) and its halogenated ...

    A. Nowroozi, M. R. Housaindokht, E. Nakhaei in Structural Chemistry (2021)

  2. No Access

    Article

    A comparative study of two-ring resonance-assisted hydrogen bond systems

    Two-ring resonance-assisted hydrogen bond (RAHB) systems can be obtained by merging two cis enol ring of malondialdehyde with different orientations. In the present work, a comparative theoretical study of all...

    A. Nowroozi, S. Rahmani, A. Eshraghi, K. Shayan in Structural Chemistry (2016)

  3. No Access

    Article

    A comprehensive theoretical study of tautomeric and conformeric preferences, intramolecular hydrogen bonding, and π-electron delocalization in β-selenoaminoacrolein with its thio and oxo analogs

    The quantum chemical study of various aspects of β-selenoaminoacrolein, β-thioaminoacrolein, and β-aminoacrolein was performed at various theoretical levels, HF, B3LYP, and MP2 with 6-311++G(3df,3pd) basis set...

    A. Nowroozi, S. Sarhadinia, E. Masumian, E. Nakhaei in Structural Chemistry (2014)

  4. No Access

    Article

    How to estimate the intramolecular hydrogen-bond energy of complex RAHB systems? A theoretical study

    In the present study, new estimations of the intramolecular hydrogen-bond (IMHB) energy in complex RAHB systems were represented. In this regard the malonaldehyde and its 16 halogenated (F, Cl, Br) derivatives...

    A. Nowroozi, H. Hajiabadi in Structural Chemistry (2014)

  5. No Access

    Article

    OH···O and OH···S intramolecular interactions in simple resonance-assisted hydrogen bond systems: a comparative study of various models

    The energy of intramolecular hydrogen bond (IMHB) is a central subject in chemistry and biochemistry. In contrast with the IMHBs, there is no general accepted procedure to determine the IMHB energy. In the pre...

    A. Nowroozi, H. Hajiabadi, F. Akbari in Structural Chemistry (2014)

  6. No Access

    Article

    A quantum chemical study of conformational and tautomeric preferences, intramolecular hydrogen bonding and π-electron delocalization on dinitrosomethane; in gas phase and water solution

    HF, B3LYP, and MP2 methods with the standard basis set, 6-311++G(d,p), were employed to study various aspects of dinitrosomethane (DNM). These results are compared with the outcomes of G2, G2MP2, G3, and CBS-Q...

    P. Mohammadzadeh Jahani, A. Nowroozi, H. Hajiabadi, M. Hassani in Structural Chemistry (2012)