The Bond Number Relationship for the O - H . . . O Systems
نویسنده
چکیده
where c is an empirical constant and rO is the reference bond length of a single bond. The idea based on eq. (1) is useful for considerations concerning crystal chemistry and stereochemistry."? Biirgi has pointed out that apart from relation (1) there are various other relationships between structural parameters and the value of the bond number+, For example, he has found for tetrahedral fragments of molecules showing approximate C3v-symmetry that the relations of the bond numbers may be expressed in terms of bond angles.! Appart from the rel ati on (1), Pauling postulated that the sum of all bonds around the central atom is constant.š Pauling's postulate has been supported by latter investigations.vv" For example, the relation for triatomic systems has been used! (2)
منابع مشابه
The Influence of Cation-π Interactions on the Strength and Nature of Intramolecular O...H Hydrogen Bond in Orthohydroxy Benzaldehyde Compound
The influence of cation-π interactions on the strength and nature of intramolecular O...H hydrogen bond has been investigated by quantum chemical calculations in orthohydroxy benzaldehyde (HBA) compound. Ab initio calculations have been performed at MP2/6-311++G** level of theory. Vibrational frequencies and physical properties such as chemical potential and chemical hardness of these compounds...
متن کاملارائه یک روش نوین برای محاسبه نوترونهای گسیلی پیش نقطه زینی در واکنشهای شکافت القایی با یون سنگین
The number of neutrons emitted by compound nucleus before reaching the saddle-point ( ν pre) is calculated for 16 8 O+20882Pb , 12 6 C+23692U , 11 5 B+23793Np and 18 8 O+19779Au , h eavy-ion induced fission reaction systems. The behavior of angular anisotropies of fission fragments is normal for 16 8 O+20882Pb and 18 8 O+19779Au reaction systems, since the targets have spherical shapes. For th...
متن کاملTheoretical Investigation of Interaction between 5-Fluorouracil Anticancer Drug with Various Nitrosamine Compounds
We present detailed theoretical studies of the H-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. In this study, an investigation on intermolecular interactions in X-NU (X = CH2, SiH2,BH, AlH, NH, PH, O and S) complexes is carried out using density functional theory. The calculations are conducted on B3L...
متن کاملAb Initio Quantum Chemical Studies of 15N and 13C NMR Shielding Tensors in Serine and Complexes of Serine- nH2O: Investigation on Strength of the CαH…O Hydrogen bonding in the Amino Acid Residue.
In this paper, the hydrogen bonding (HB) effects on the NMR chemical shifts of selected atoms in serineand serine-nH2O complexes (from one to ten water molecules) have been investigated with quantummechanical calculations of the 15N and 13C tensors. Interaction with water molecules causes importantchanges in geometry and electronic structure of serine.For the compound studied, the most importan...
متن کاملONE-DIMENSIONAL TREATMENT OF HYDROGEN BOND PART 2
The potential function of Lippincott and Schroeder for linear hydrogen bond has been re-examined and extended to nonlinear hydrogen bond. The parameters originally introduced to the potential function by Lippincott and Schroeder have been determined from the structural parameters such as 0.. .Odistance 0-H bond distance, H.. .O distance and HOO angle. Thevalidity of harmonic oscillator appr...
متن کاملONE-DIMENSIONAL TREATMENT OF HYDROGEN BOND PART1 THE CASE OF THE LINEAR HYDROGENBOND
The one-dimensional model of Lippincott and Schroeder for hydrogen bond has Been re-examined and it has been shown that O-H bond distance depends on repulsive van der Waals and attractive electrostatic potentials.it has been shown that constant b in the van der Waals repulsion potential is not transferable to all hydrogen bonds. The possibility of obtaining the semi-empircal parameters i...
متن کامل