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• W2046609863 abstract "Abstract The molecular structure of 1,1-dichlorosilacyclopentane (DCSCP) has been investigated by means of gas-phase electron diffraction and quantum mechanical calculation. We applied both a pseudorotation model to account for the dynamic and large amplitude motion in DCSCP, and a one-conformer model of C1 symmetry. Using the computational results we analyzed the dependency of the ring geometrical parameters and vibrational mean amplitudes on the phase angle φ. The joint electron diffraction and ab initio study has led to the following ra structural parameters of DCSCP (C1 conformer): r(Si–Cl) = 2.047(2) A, r(Si–C) = 1.867(4) A, average r(C–C)ring = 1.548(4) A, average r(C–H) = 1.103(7) A, The quantum mechanical calculations were performed by utilizing the UHF, B3LYP, and MP2 methods in combination with basis sets 6-311++G(2df,2pd), 6-311++G(df,pd), 6-311++G(p,d), 6-311+G(d,p), 6-311G(d,p) and Dunning double and triple zeta (with and without augmentation). All these methods have consistently shown that the C2 conformer is more stable than the Cs symmetric form. For all calculations we used the MOLPRO and Gaussian03 packages. NBO and AIM analyses were also carried out to explore the bond/anti-bond hyperconjugative interactions and the topological properties of the charge density distribution in DCSCP. NBO scheme including second-order perturbation analysis has shown that the major orbital stabilizing interactions are between the chlorine lone pair (nπ)Cl and the low-lying σ Si – C2 ∗ and σ Si – C5 ∗ antibonding orbitals. It was found that remote σSi–C →  σ C – H ∗ interactions are stabilized by 4.4 kcal mol−1 and contribute to the stabilization of the C2 conformer in DCSCP. Deletion analysis was performed using various deletion algorithms like NOSTAR, NOVIC, NOGEM (see text). The stabilization energy for the C2 conformer resulting from the difference of the non-Lewis energy E(NL)C2 – E(NL)Cs was 7.1 kcal mol−1. Similar analyses using the same quantum mechanical procedures mentioned above have been conducted to study silacyclopentane (SCP), 1,1-difluorosilacyclopentane (DFSCP), and 1,1-dibromosilacyclopentane (DBSCP)." @default.
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• W2046609863 date "2010-08-01" @default.
• W2046609863 modified "2023-09-22" @default.
• W2046609863 title "The molecular structure of 1,1-dichlorosilacyclopentane as obtained from gas-phase electron diffraction and ab initio calculations" @default.
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• W2046609863 doi "https://doi.org/10.1016/j.molstruc.2009.11.022" @default.
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