First Order Temperature Dependent Phase Transition in a Monoclinic Polymorph Crystal of 1,6-Hexanedioic Acid: An Interpretation Based on the Landau Theory Approach
Abstract
:1. Introduction
2. Results and Discussion
Crystal Properties | 297(2) K (RTP) | 120.0(1) K (LTP) |
---|---|---|
CCDC deposition numbers | 989931 | 989973 |
Formula | C6H10O4 | C6H10O4 |
Formula Weight | 146.14 | 146.14 |
Color; Shape | Colorless; Block | Colorless; Block |
Crystal System | Monoclinic | Monoclinic |
Space Group | P21/c | P21/c |
Z | 2 | 6 |
Lattice Constants | a =7.3647(3)Å | a = 7.3865(6)Å |
b = 5.1503(3)Å | b = 14.9130(13)Å | |
c = 10.1332(5)Å | c = 10.0475(9)Å | |
β = 112.274(3)° | β = 111.656(6)° | |
Volume [Å3] | 355.42(3) | 1028.66(15) |
Dx [Mg·m−3] | 1.366 | 1.415 |
μ [mm−1] | 0.115 | 0.120 |
F(000) | 156 | 468 |
θ range [°] | 2.99–32.50 | 2.57–27.50 |
h, k, l | −10/11, −7/7, −14/15 | −9/9, −19/7, −13/13 |
Reflections Collected | 5118 | 10307 |
Reflections Unique | 1279 | 2346 |
Tmin/Tmax | 0.9661/0.9394 | 0.9373/0.9649 |
R(int) | 0.0270 | 0.0523 |
Number of Parameters | 67 | 136 |
GoF | 1.052 | 1.180 |
Final R index[I > 2σ(I)] | 0.0453 | 0.0949 |
Monoclinic at 297(2) K | Monoclinic at 120.0(1) K | ||
---|---|---|---|
Bonds | |||
O1-C1 | 1.2242(11) | O1A-C1A | 1.219(5) |
O2-C1 | 1.2989(11) | O2A-C1A | 1.308(5) |
O2-H1O | 0.98(2) | O2A-H1OA | 0.82 |
C1-C2 | 1.4931(11) | C1A-C2A | 1.523(6) |
C2-C3 | 1.5091(13) | C2A-C3A | 1.499(6) |
C3-C3 i | 1.5135(15) | C3A-C3 ii | 1.546(8) |
O1B-C1B | 1.220(5) | ||
O2B-C1B | 1.316(5) | ||
O2B-H1OB | 0.82 | ||
C1B-C2B | 1.505(5) | ||
C2B-C3B | 1.514(5) | ||
C3B-C4B | 1.514(5) | ||
Angles | |||
O1-C1-O2 | 122.79(8) | O1A-C1A-O2A | 123.9(4) |
O1-C1-C2 | 122.93(8) | O1A-C1A-C2A | 123.5(4) |
O2-C1-C2 | 114.28(8) | O2A-C1A-C2A | 112.6(3) |
C1-C2-C3 | 114.80(8) | C1A-C2A-C3A | 113.4(3) |
O1B-C1B-O2B | 123.1(3) | ||
O1B-C1B-C2B | 123.7(3) | ||
O2B-C1B-C2B | 113.3(3) | ||
C1B-C2B-C3B | 114.7(3) | ||
Torsion angles | |||
O1-C1-C2-C3 | −7.40(15) | O1A-C1A-C2A-C3A | −2.6(6) |
O2-C1-C2-C3 | 172.92(9) | O2A-C1A-C2A-C3A | 177.2(3) |
C1-C2-C3-C3 i | −174.46(9) | C1A-C2A-C3A-C3A ii | 177.6(4) |
O1B-C1B-C2B-C3B | 9.6(6) | ||
O2B-C1B-C2B-C3B | −170.1(3) | ||
C1B-C2B-C3B-C4B | 172.8(3) |
Phase | Plane | Plane | Interplanar angle (°) |
---|---|---|---|
RTP | O1/O2/C1/C2 | C2/C3/C2A/C3A | 6.95(9) |
at 297(2) K | |||
LTP | O1A/O2A/C1A/C2A | C2A/C3A/C2AA/C3AA | 4.2(4) |
at 120.0(1) K | O1B/O2B/C1B/C2B | C2B/C3B/C4B/C5B | 8.1(4) |
O3B/O4B/C5B/C6B | C2B/C3B/C4B/C5B | 9.3(4) |
Crystals | D-H···A | D-H (Å) | H···A (Å) | D···A (Å) | D-H···A (°) |
---|---|---|---|---|---|
RTP | O2-H1O···O1 iii | 0.985(19) | 1.673(19) | 2.6508(11) | 171.3(18) |
at 297(2) K | |||||
LTP | O2A-H1OA···O1A iv | 0.82 | 1.85 | 2.668(4) | 176 |
at 120.0(1) K | O2B-H1OB···O3B v | 0.82 | 1.83 | 2.648(4) | 175 |
O4B-H2BA···O1B vi | 0.82 | 1.84 | 2.658(4) | 175 |
2.1. Crystal Structure
Temp (K) | a (Å) | b (Å) | c (Å) | β (°) | Volume (Å3) |
---|---|---|---|---|---|
297 | 7.3660(4) | 5.1539(3) | 10.1383(5) | 112.333(4) | 356.0(2) |
290 | 7.38(3) | 5.182(18) | 10.04(4) | 110.56(7) | 359.5(1) |
280 | 7.37(3) | 5.19(2) | 10.06(5) | 110.62(9) | 360.2(1) |
270 | 7.38(2) | 5.193(16) | 10.16(3) | 112.02(9) | 360.6(1) |
260 | 7.37(2) | 5.191(13) | 10.14(3) | 111.97(8) | 359.6(9) |
250 | 7.355(17) | 5.191(11) | 10.15(2) | 111.76(7) | 359.8(9) |
240 | 7.342(15) | 5.188(10) | 10.09(2) | 110.96(5) | 358.7(9) |
230 | 7.342(13) | 5.198(9) | 10.10(2) | 110.98(4) | 360.0(8) |
220 | 7.315(14) | 5.188(9) | 10.08(2) | 111.04(5) | 357.2(8) |
210 | 7.299(13) | 5.185(9) | 10.08(2) | 111.09(4) | 355.9(8) |
200 | 7.302(16) | 5.194(11) | 10.11(2) | 111.19(7) | 357.3(8) |
190 | 7.30(2) | 5.202(14) | 10.12(3) | 111.05(11) | 358.9(7) |
180 | 7.30(2) | 5.206(15) | 10.12(3) | 110.96(10) | 359.0(8) |
170 | 7.33(3) | 5.24(2) | 10.21(5) | 111.36(11) | 365.3(7) |
160 | 7.239(8) | 5.187(5) | 10.088(14) | 111.26(3) | 353.0(6) |
150 | 7.215(7) | 5.179(5) | 10.074(14) | 111.23(3) | 350.8(6) |
140 | 7.243(16) | 5.206(11) | 10.09(2) | 110.67(10) | 355.8(6) |
130 | 7.414(5) | 14.942(11) | 10.087(9) | 111.77(3) | 1037.8(3) |
120 | 7.44(2) | 14.97(4) | 10.12(3) | 111.51(5) | 1048.7(7) |
110 | 7.37(4) | 15.01(9) | 10.09(6) | 111.63(15) | 1039.0(8) |
100 | 7.3791(3) | 14.8734(7) | 10.0347(5) | 111.525(2) | 1024.52(7) |
90 | 7.41(3) | 14.99(7) | 10.10(5) | 111.23(9) | 1046.0(7) |
2.2. Landau Phenomenological Theory of First Order Structural Phase Transitions in I
3. Experimental Section
General Information
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Fun, H.-K.; Chantrapromma, S.; Ong, L.-H. First Order Temperature Dependent Phase Transition in a Monoclinic Polymorph Crystal of 1,6-Hexanedioic Acid: An Interpretation Based on the Landau Theory Approach. Molecules 2014, 19, 10137-10149. https://doi.org/10.3390/molecules190710137
Fun H-K, Chantrapromma S, Ong L-H. First Order Temperature Dependent Phase Transition in a Monoclinic Polymorph Crystal of 1,6-Hexanedioic Acid: An Interpretation Based on the Landau Theory Approach. Molecules. 2014; 19(7):10137-10149. https://doi.org/10.3390/molecules190710137
Chicago/Turabian StyleFun, Hoong-Kun, Suchada Chantrapromma, and Lye-Hock Ong. 2014. "First Order Temperature Dependent Phase Transition in a Monoclinic Polymorph Crystal of 1,6-Hexanedioic Acid: An Interpretation Based on the Landau Theory Approach" Molecules 19, no. 7: 10137-10149. https://doi.org/10.3390/molecules190710137