TY - JOUR
T1 - σ-aromaticity and σ-antiaromaticity in saturated inorganic rings
AU - Li, Zhen Hua
AU - Moran, Damian
AU - Fan, Kang Nian
AU - Von Ragué Schleyer, Paul
PY - 2005/4/28
Y1 - 2005/4/28
N2 - The magnetic properties of a series of inorganic saturated rings, (SiH 2) n, (GeH 2) n, (NH) n, (PH) n, (AsH) n, O n, S n, and Se n (n = 3-6), exhibit zigzag behavior with ring size resembling that of aromatic and antiaromatic Hückel π-systems and (CH 2) n rings. Computed GIAO-SCF nucleus-independent chemical shifts (NICS) and localized (LMO) NICS analysis indicate that the σ-ring electrons are chiefly responsible for this zigzag behavior. This evidence for σ-aromaticity is further supported by theoretical strain energy (TSE). The Hückel 4n + 2/4n aromaticity/antiaromaticity rule for π-electron systems applies well to the smaller saturated rings.
AB - The magnetic properties of a series of inorganic saturated rings, (SiH 2) n, (GeH 2) n, (NH) n, (PH) n, (AsH) n, O n, S n, and Se n (n = 3-6), exhibit zigzag behavior with ring size resembling that of aromatic and antiaromatic Hückel π-systems and (CH 2) n rings. Computed GIAO-SCF nucleus-independent chemical shifts (NICS) and localized (LMO) NICS analysis indicate that the σ-ring electrons are chiefly responsible for this zigzag behavior. This evidence for σ-aromaticity is further supported by theoretical strain energy (TSE). The Hückel 4n + 2/4n aromaticity/antiaromaticity rule for π-electron systems applies well to the smaller saturated rings.
UR - http://www.scopus.com/inward/record.url?scp=18444411311&partnerID=8YFLogxK
U2 - 10.1021/jp048541o
DO - 10.1021/jp048541o
M3 - Article
C2 - 16839038
AN - SCOPUS:18444411311
SN - 1089-5639
VL - 109
SP - 3711
EP - 3716
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 16
ER -