%0 Generic
%A Wan, Chong-Qing
%A Wang, Zi-Jia
%A Wang, Guo
%A Liu, Hao
%A Deng, Yu-Heng
%A Jin, Qiong-Hua
%D 2012
%T Conformation Restriction
of Nonplanar Di-2-pyrimidyl
Sulfide with Intramolecular N···C Interaction and Its
Supramolecular Silver(I) Complexes
%U https://acs.figshare.com/articles/dataset/Conformation_Restriction_of_Nonplanar_Di_2_pyrimidyl_Sulfide_with_Intramolecular_N_C_Interaction_and_Its_Supramolecular_Silver_I_Complexes/2566357
%R 10.1021/cg201184x.s001
%2 https://acs.figshare.com/ndownloader/files/4209451
%K DprS
%K 2F
%K anion
%K pyrimidyl rings
%K multidentate ligand
%K field crystal
%K CH 3COO
%K interaction
%K Conformation Restriction
%K CF
%K nonplanar conformation
%K C atom
%K orthogonal orientation
%K topological structures
%K complex
%K coordination network
%K pyrimidyl ring
%K supramolecular architectures
%K nonplanar ligand conformation
%K Ag
%K 3SO
%K N atom
%X A series of silver(I) complexes with semirigid di-2-pyrimidyl
sulfide
(DprS), namely, {[Ag2(DprS)2(CF3CO2)](CF3CO2)·2H2O}∞ (1), {[Ag6(DprS)6(CF3SO3)5](CF3SO3)·3.5H2O}∞ (2), {[Ag2(DprS)(C2F5CO2)2]}∞ (3), [Ag(DprS)(NO3)∞ (4), and {[Ag3(DprS)3](ClO4)3}∞ (5), have been synthesized and characterized by single-crystal
X-ray analysis. The silver(I)
complexes 1–2 and 4–5 exhibit one-dimensional tape-like coordination polymers
with different topological structures, while complex 3 has a two-dimensional coordination network. In these complexes,
the two pyrimidyl rings of each DprS are almost in an orthogonal orientation,
a rigid nonplanar conformation, and the multidentate ligand adopts
an unvaried N,N′,N″-μ3 ligation mode despite the
different anions (CH3COO– in 1, CF3SO3– in 2, C2F5COO– in 3, NO3– in 4, and ClO4– in 5). Attractive intramolecular
Npyrimidyl···Cpyrimidyl interaction
between a 1-positional N atom of one pyrimidyl ring and an electrophilic
2-positional C atom of the other ring of DprS is a common dominant
interaction, which drives and stabilizes the nonplanar ligand conformation
in these crystalline structures. Calculation through the self-consistent
field crystal orbital method based on density functional theory indicates
the presence of the N···C contact, a nucleophile–electrophile
affinity. Unconventional anion−πpyrimidyl interactions
engaged in the construction of the supramolecular architectures of 1–5 also are presented and discussed.
%I ACS Publications