Valency and Bonding: A Natural Bond Orbital Donor–Acceptor Perspective (Frank Weinhold and Clark Landis)

Bonding : A Natural Bond Orbital Donor - Acceptor Perspective

Exact answers to practically all chemical questions are, in principle, obtainable from solutions of this equation.3 Thus, Eq. (1.1) is the ultimate oracle of chemical knowledge. Equation (1.1) contains threemathematical entities: (i) theHamiltonian operator Ĥ , determined by the choice of chemical system; (ii) thewavefunctionΨ, describing the allowed spatial distribution of electrons and nuclei...

Natural resonance theory: II. Natural bond order and valency

Resonance weights derived from the Natural Resonance Theory Ž . NRT , introduced in the preceding paper are used to calculate ‘‘natural bond order,’’ ‘‘natural atomic valency,’’ and other atomic and bond indices reflecting the resonance composition of the wave function. These indices are found to give Ž significantly better agreement with observed properties empirical valency, . bond lengths th...

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

We have carried out extensive computational analyses of the structure and bonding mechanism in trihalides DX⋅⋅⋅A(-) and the analogous hydrogen-bonded complexes DH⋅⋅⋅A(-) (D, X, A=F, Cl, Br, I) using relativistic density functional theory (DFT) at zeroth-order regular approximation ZORA-BP86/TZ2P. One purpose was to obtain a set of consistent data from which reliable trends in structure and stab...

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective Previously appeared as Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

features of short story in translated and non-translated literature: a polysystemic perspective

ترجمه متون ادبی در دنیای امروز از اهمیت ویژه ای برخوردار است. فرهنگ های مختلف با استفاده از متون ادبی ملل و فرهنگ های دیگر سعی در غنی کردن فرهنگ و ادبیات کشور خود دارند. کشور ما نیز از این قاعده مستثنی نیست. در ایران، ترجمه متون ادبی اروپائی که با دوران مشروطه ایرانی آغاز می شود موجب تغییرات اساسی در فرهنگ، شیوه زندگی و تفکر ایرانیان شده است. در این دوران نه تنها در امورات سیاسی و فکری کشور تغی...