The influence of steric hindrance on conformation properties and molecular structure of 2,4,6-trinitrobenzenesulphonic acid. Gas electron diffraction and quantum chemical calculations.
Structural Chemistry
Nina I. Giricheva*, Georgiy V. Girichev, Yulia S. Medvedeva, Sergey N. Ivanov, Vyacheslav M. Petrov
*Department of Physical Chemistry, IvanovoStateUniversity, Ermak st. 39, 153025 Ivanovo, Russia. E-mail: ; tel.: +7 (4932) 373703
TableS1.
Selected interatomic distances, experimental and calculated vibrational amplitudes and vibrational corrections (in Å) for conformer II of 2,4,6-trinitrobenzenesulfonicacid.
Параметр / ra / lexp / lcalc b / r=rh1-ra b / № group cO1-H a / 0.9764 / 0.070 / 0.070 / 0.0018
C3-H / 1.0768 / 0.074 / 0.074 / 0.0014
O5-N1 / 1.2069(3) d / 0.035(2) e / 0.038 / 0.0003 / 1
O9-N3 / 1.2116(3) / 0.035(2) / 0.039 / 0.0002 / 1
C4-C5 / 1.3799(7) / 0.041(2) / 0.045 / 0.0002 / 1
C2-C3 / 1.3815(7) / 0.042(2) / 0.045 / 0.0007 / 1
C4-C3 / 1.3833(7) / 0.041(2) / 0.045 / 0.0001 / 1
C6-C5 / 1.3865(7) / 0.042(2) / 0.046 / 0.0007 / 1
C1-C6 / 1.3913(7) / 0.042(2) / 0.046 / 0.0006 / 1
C2-C1 / 1.4000(7) / 0.043(2) / 0.047 / 0.0003 / 1
O3-S / 1.4205(10) / 0.031(2) / 0.035 / -0.0000 / 1
N2-C4 / 1.4888(15) / 0.050(2) / 0.054 / 0.0003 / 1
S-O1 / 1.5802(10) / 0.042(2) / 0.046 / -0.0006 / 1
S-C1 / 1.8117(20) / 0.057(4) / 0.058 / -0.0004 / 2
C2…C4 / 2.371(2) / 0.055(4) / 0.056 / 0.0029 / 2
C2…N1 / 2.417(3) / 0.065(4) / 0.067 / 0.0036 / 2
O1…O2 / 2.474(7) / 0.069(4) / 0.071 / 0.0020 / 2
O3…N3 / 2.805(22) / 0.176(6) / 0.161 / -0.0308 / 3
S…O4 / 3.152(15) / 0.156(6) / 0.140 / -0.0130 / 3
S…N1 / 3.159(9) / 0.126(6) / 0.110 / -0.0008 / 3
O9…C1 / 3.251(13) / 0.170(7) / 0.172 / 0.0327 / 4
S…O8 / 3.840(36) / 0.304(7) / 0.305 / 0.0131 / 4
N1…C3 / 3.689(4) / 0.068(7) / 0.069 / 0.0088 / 4
O2…C6 / 3.705(11) / 0.109(7) / 0.110 / 0.0152 / 4
S …C3 / 4.057(6) / 0.089(9) / 0.078 / 0.0137 / 5
S…C5 / 4.093(7) / 0.087(9) / 0.076 / 0.0150 / 5
S…O5 / 4.083(24) / 0.218(9) / 0.206 / 0.0190 / 5
N2…C1 / 4.273(5) / 0.083(9) / 0.072 / 0.0121 / 5
S…C4 / 4.553(3) / 0.098(6) / 0.080 / 0.0171 / 6
O1…O9 / 4.597(44) / 0.242(6) / 0.224 / 0.0486 / 6
N1…N2 / 4.872(4) / 0.109(6) / 0.090 / 0.0168 / 6
O1…C4 / 5.412(12) / 0.193(6) / 0.174 / 0.0320 / 6
O4…O6 / 5.889(14) / 0.234(14) / 0.202 / 0.0092 / 7
O5…N3 / 5.967(11) / 0.156(14) / 0.124 / 0.0427 / 7
O5…O7 / 6.170(14) / 0.205(14) / 0.173 / 0.0668 / 7
O4…O9 / 6.073(28) / 0.220(14) / 0.188 / 0.0561 / 7
O2…N2 / 6.326(14) / 0.248(24) / 0.186 / 0.0325 / 8
O5…O8 / 6.521(27) / 0.300(24) / 0.238 / 0.0494 / 8
S…O6 / 6.638(5) / 0.178(24) / 0.116 / 0.0370 / 8
S…O7 / 6.663(5) / 0.177(24) / 0.115 / 0.0345 / 8
O3…O7 / 6.956(13) / 0.143(75) / 0.185 / 0.0314 / 9
O1…O6 / 7.429(14) / 0.197(75) / 0.239 / 0.0535 / 9
a For atom numbering see Figure 3, b Calculated using B3LYP/cc-pvTZ force field, c Group of refined amplitudes, d In brackets LS are given, e In brackets 3LS are given.