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بخشی از مقاله انگلیسیعنوان انگلیسی:

Intermolecular hydrogen bonds between 1,4-benzoquinones and HF molecule: Synergetic effects, reduction potentials and electron affinities~~en~~

Abstract

Some biological activities of quinones can be attributed to the H-bonding ability of acceptor oxygen atoms. According to the results obtained from the quantum mechanical calculations performed on a wide variety of complexes between the 1,4-benzoquinone (BQ) derivatives and HF molecules, the interplay between H-bonds and individual H-bond interaction energies (EHB) can be affected by the substituents placed on the six-membered ring of BQ. The total binding energies of complexes become more negative by the electron donating substituents (EDSs) while the changes are reversed by the electron withdrawing substituents (EWSs). The mutual interplay between the X-BQ)HF)n (n= 1-3) interactions has been investigated using the geometrical parameters, synergetic energies (SE) and the EHB values. Hydrogen bonding decreases the reduction potentials (E0 red) and increases the electron affinities (EA) of X-BQ derivatives. Linear relationships have been observed between the E 0 red (and EA) values and the Hammett constants of substituents.

Introduction

The quinone compounds are important in a wide variety of biological processes, such as cellular respiration, photosynthesis, blood coagulation, and tumor growth [1-4]. The quinone family, including anthraquinone, napthoquinone and benzoquinone, can readily be converted to the hydroquinone anion, via reaction with a hydride anion in a reversible process. They are also capable to accept one or two electrons to form a radical anion (Q •¯ ) or hydroquinone dianion (Q2). So, they can inhibit the growth of tumors due to the high electron affinities and low redox potentials [5-7]. In addition to biological activity [8-10], the electron-accepting ability of quinones has a very important role in the organic and inorganic syntheses [11-16]. Benzoquinone derivatives have been specified as electron and proton carriers in photosynthetic and respiratory electron transport chains and as a redox component in the regulation of mitochondrial electron transport [17-22]. These act as primary and secondary electron acceptors in photosynthetic centers [23]. It has been shown that the hydrogen bond formation has an important effect on the structure and activity of quinone compounds in the biological systems [24-27]. The effects of molecular structure and environment on the equilibrium of electron transfer coupled with the H-bonding were obtained from investigation on the reduction potential of quinone systems [28]. The role of each H-bond can be modified by other H-bonds in many chemical and biological systems [29-31]. Recently, the interplay between two or more important non-covalent interactions has been studied in different systems experimentally and theoretically [9,19-33]. Investigation of this effect can be helpful for understanding many biological processes such as binding a drug to the active site of protein. 1,4-benzoquinone (BQ) derivatives are frequently used in many of drug structures. These compounds with four lone pairs of electrons on two oxygen atoms can potentially contribute in four H-bonds as acceptor. The study of synergetic effects can give valuable insights to drug designers when several H-bonds coexist in the BQ complexes. In this work, the active sites of BQ and its derivatives (X-BQ) were investigated by the quantum mechanical calculations on the quinones and hydrogen bonded complexes illustrated in Scheme 1. The HF molecule is small with one H bond donor, so the OHF interactions can be studied without additional unsuitable interactions. On the other hand, high electronegativity of F atom makes the mentioned H-bond interaction suitably strong. As can be seen, D1-D3 are binary complexes, T4-T6 are ternary complexes and Q7 is a quaternary complex. Comparison between the results of calculations obtained for three categories of complexes can be used to investigate the synergetic effects of interactions, the effect of each interaction on the electronic properties of remaining active sites, and the effects of substituents on the active sites of BQ skeleton.

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