The conformational angle between the axis of the unpaired-electron orbital and the projection of C Β -C γ bond is equal to 60. The hyperfine coupling constants for α- and Β-fluorine atoms were determined. The hyper-fine splitting constants for two equivalent Β-fluorine atoms were found ...
The UHF adiabatic potential is calculated as a function of the bond angle. Discussion is made on the diradical character of carbenes and on the ionization potential and the electron affinity in the diradical carbenes. All UHF solutions are obtained in a simplified two orbital-two electron model...
The r0 C==N double bond distance is 1.240(5) Å, halfway between the distance determined from single crystal x-ray diffraction and the ab initio distance (MP2/6-31G*). The molecular electric dipole moment forms an angle of about 8° with the direction of the N–H bond. © 1996...
The theoretical bond with the corresponding experimental dviasltuaensc.eTohfeOvHib,rHat2iOon, aHl Cfrleaqnudenbcoinesd angle of the isntaHbl2eOpaorientins good com- puted at the B3LYP/6-311++G(d,p) level are listed in Table S2, together with the experimental data of OH, tHh2...
The shear strain was applied step by step until 𝜀ε reached a value of 98∘∘ of the initial 𝛾γ = 120∘∘ angle. Figure 4. (a) Schematic representation of the pristine and strained (deformed) structure of CF22Si monolayer. (b) Calculated strain dependence of C–Si bond ...
bond_zero.cpp bond_zero.h change_box.cpp change_box.h citeme.cpp citeme.h comm.cpp comm.h comm_brick.cpp comm_brick.h comm_tiled.cpp comm_tiled.h command.h compute.cpp compute.h compute_aggregate_atom.cpp compute_aggregate_atom.h compute_angle.cpp compute_angle.h compute_angle_lo...
(the sum of the bond angles is 337 deg) while the two orthogonal N atoms are nearly planar (the sum of the bond angles is 353 deg).The bond distance from P to the antiparallel N atom is 0.035 Angstroem longer than the bond distances to the orthogonal N atoms, and the bond angle ...
Each molecule has two bridging alkenyl units spanning a Rh Rh single bond; the dihedral angle between the two Rh Rh C C planes is just above 90°. There is a cyclopentadienyl ring η5-attached to each metal. Crystal data: C17H13F6NRh2·H2O, M 569.1, monoclinic, P21/n, a 15.014(7)...
The Ru-Ru bond length of Ru(2)(Fap)(4)(NO)Cl is 2.4203(8) A, while its N-O bond length and Ru-N-O bond angle are 1.164(8) A and 155.8(6) degrees, respectively. Ru(2)(Fap)(4)(NO)Cl can be formulated as a formal Ru(2)(II,II)(NO(+)) complex with a linear Ru-N-...
The anion [Nb 2 OCl 9 ] displays a nearly linear NbONb axis (bond angle 174°) in which the NbO bond lengths are 176 pm and 208 pm. Two anions are linked via asymmetric chloro bridges with Nb Cl bond lengths of 248 pm and 270 pm to form a centrosymmetric dimer. 展开 ...