| ²é¿´: 2447 | »Ø¸´: 8 | |||
[½»Á÷]
¡¾ÇóÖú¡¿nmr=GIAOÎÊÌâ
|
|||
|
×î½üÔÚ¼ÆËãËĸö»¯ºÏÎÏë¼ÆËãÒ»ÏÂËûÃǵĴݝÊý£¬¿´ÁËһϺÃÏñÓÃNMR=GIAO£¬ ÎÒÊ×ÏÈÓÃB3LYP/6-31G*ÓÅ»¯ÁËһЩ½á¹¹£¬È»ºóÔÙÔÚÕâ¸ö¼¶±ðÏÂÓÃNMR=GIAO,gfinput, ×÷Ϊ¹Ø¼ü×Ö£¬µ«ÊÇÎÒ²»ÖªµÀ¸ÃÔõô·ÖÎö½á¹û£¿ Ï£Íû´ó¼ÒÖ¸µ¼Ò»Ï¡£ÕâÊDz¿·ÖµÄ Êä³ö½á¹û£º Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 68.2289 Anisotropy = 166.5474 XX= -26.5667 YX= 9.5640 ZX= -3.8972 XY= 10.4824 YY= 52.0582 ZY= -1.3659 XZ= -3.0307 YZ= -0.1933 ZZ= 179.1950 Eigenvalues: -27.8782 53.3043 179.2604 2 C Isotropic = 68.3259 Anisotropy = 163.5151 XX= 42.9721 YX= 29.8713 ZX= -2.0960 XY= 30.2371 YY= -15.2133 ZY= -3.1635 XZ= -1.7281 YZ= -4.1487 ZZ= 177.2190 Eigenvalues: -27.9828 55.6246 177.3360 3 C Isotropic = 74.6991 Anisotropy = 151.1044 XX= 40.1078 YX= -39.3448 ZX= -4.3640 XY= -34.9463 YY= 8.8887 ZY= -5.3031 XZ= -0.3134 YZ= -9.5471 ZZ= 175.1007 Eigenvalues: -16.0864 64.7483 175.4354 4 C Isotropic = 66.8548 Anisotropy = 160.5109 XX= -18.5259 YX= 9.3371 ZX= -2.2723 XY= 7.6009 YY= 45.4357 ZY= -1.0075 XZ= -6.1782 YZ= -6.2865 ZZ= 173.6545 |
» ²ÂÄãϲ»¶
085404£¨¼ÆËã»ú¼¼Êõ£©293·Ö Ï£Íûµ÷¼Áµ½²ÄÁÏÏà¹Ø×¨Òµ
ÒѾÓÐ0È˻ظ´
ÇóÖú»ðÑæ·â¹ÜµÄʱºò¹Ü×ÓÕ¨ÁË
ÒѾÓÐ1È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ236È˻ظ´
ÇëÎÊËÄÇâß»à«ÈܽâµÄ¾ÛºÏÎïÓü״¼³Áµíʱ£¬ÈçºÎʹ³Áµí¹ý³Ì¼ÓËÙ£¿
ÒѾÓÐ2È˻ظ´
ÆßàºÀàÎïÖʺϳÉÇóÖú
ÒѾÓÐ0È˻ظ´
Chemical Bonding at Surfaces and Interfaces,×î¾µäµÄÒ»±¾±íÃæÉÏ»¯Ñ§Ï໥×÷Óý̲Ä
ÒѾÓÐ0È˻ظ´
³ÏÑûÓÐ־֮ʿ¼ÓÈë½ËÕ´óѧ»·¾³Ñ§ÔººÏ³ÉÉúÎïѧ¿ÎÌâ×飡(³¤ÆÚ½ÓÊÕѧ˶ר˶¡¢Ë¶²©Á¬¶Á)
ÒѾÓÐ16È˻ظ´
Ò»Ö¾Ô¸ÄÏ´óÀíÂÛÓë¼ÆË㻯ѧ·½Ïò£¨070300£©342·Ö£¬Çóµ÷¼Á
ÒѾÓÐ1È˻ظ´
»¶Ó»¯Ñ§¡¢»¯¹¤¡¢ÎïÀí¡¢²ÄÁÏ¡¢»ò¼ÆËã»ú±³¾°µÄ¿¼ÑÐ×Éѯ
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
Gaussian¼ÆËãNMR¸ö±ðÔ×ÓÎó²î´ó¸ÃÔõôµ÷Õû
ÒѾÓÐ8È˻ظ´
°ïæ·ÖÎöһϣ¬¹ØÓÚ»·ºý¾«°üºÏÎïµÄNMRÎÊÌâ
ÒѾÓÐ5È˻ظ´
ÇóÖúNMRÈܼÁÎÊÌâ
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚ1H-NMR¾ÛºÏÎïÄ©¶ËHÎ»ÒÆÎÊÌâ
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿ÇóÖúNMR²âÊÔ¾ÛºÏÎï¶Ë»ùº¬Á¿µÄÎÊÌâ
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿NMR»ù´¡ÎÊÌâÇó½â
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿NMRÎÊÌâ
ÒѾÓÐ13È˻ظ´
¡¾ÇóÖú¡¿¸ß˹¼ÆËã·Ö×Ó·¼ÏãÐÔ³ö´í
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú¡¿ÇóÖúÒ»¸ö¼×Ñõ»ùH-NMRµÄÎÊÌâ
ÒѾÓÐ4È˻ظ´
» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:
ÄϾ©´óѧÖÇÄÜÇý¶¯Óë¸ÐÖª²ÄÁÏʵÑéÊÒ³ÏÕв©Ê¿/˶ʿ/¿ÆÑÐÖúÀí/·ÃÎÊѧÉú
+1/280
ɽ¶«Õ÷Å®ÓÑ£¬×ø±ê¼ÃÄÏ
+1/169
ÕÐÊÕËÕÖݹú¼ÒʵÑéÊÒºÍËÕÖÝ´óѧÁªºÏÅàÑø²©Ê¿£¨2026Äê9ÔÂÈëѧ£©
+1/82
Õã½Å©ÁÖ´óѧÕÐÊÕµ÷¼Á
+1/81
¡¾´úÈË·¢ÌûÎðÕ¾ÄÚÐÅ¡¿¡¾³É¶¼Õ÷ÄÐÓÑ¡¿89Äêδ»é²©Ê¿Æ¯ÁÁÅ®º¢
+1/72
2026ÄêÖØÇ칤ÉÌ´óѧ¹ÜÀí¿ÆÑ§Ó빤³ÌרҵѧÊõ˶ʿÕÐÉúµ÷¼Á£¬·ç¾°×ÜÔÚÁø°µ»¨Ã÷´¦
+1/37
ÕÒ¹¤×÷¾ÑéÇóÖú
+1/36
2026Ä깤¿ÆË¶Ê¿µ÷¼Á-ÉϺ£´óѧȫ¹úÖØµãʵÑéÊÒÍŶÓ-²ÄÁÏÊý¾ÝÍÚ¾ò·½Ïò-Ñо¿Éú3-5ÈË
+1/31
·ÄÖ¯¿ÆÑ§Ó빤³Ì¡¢²ÄÁÏ»¯¹¤·½ÏòÕÐÊÕÑо¿Éú
+1/28
ÖÐɽ´óѧԺʿÍŶÓ΢ÄÉÆ÷¼þ¡¢ÄÔ»ú½Ó¿Ú·½Ïò²©Ê¿ÕÐÉú¡¢²©ºóÕÐÆ¸
+1/27
н®´óѧÕÐÊÕѧ˶µ÷¼Á
+1/24
Çൺ¿Æ¼¼´óѧ0860 µ÷¼ÁÕÐÉú
+1/13
¸£ÖÝ´óѧ¹ú¼Ò¼¶È˲ÅÌÀÓýÐÀ½ÌÊÚ¿ÎÌâ×é2026ÄêÕÐÊÕ¡±ÉêÇ뿼ºËÖÆ¡°´¢ÄÜµç³Ø·½Ïò²©Ê¿Ñо¿Éú
+1/8
ÉϺ£¿Æ¼¼´óѧÎïÖÊѧԺÕÐÊÕÓлú»¯Ñ§·½Ïò2026¼¶¹¤³Ì²©Ê¿
+1/7
2026Äê¶«±±Ê¯ÓÍ´óѧ¡°Ò³ÑÒÓÍÆø×ê²É¸ßЧ¾®ÑÛÇå½à¡±´´ÐÂÍŶÓÕÐ˶ʿÉú
+1/3
±±¾©¸ßУ¸±Ð£³¤ÍŶÓÕÐÊÕ»úеÀ࣬»·¾³Ààѧ˶ºÍר˶
+1/3
Î÷½»ÀûÎïÆÖ´óѧ£¨ËÕÖÝ£©/Áõö©ÀÏʦ¿ÎÌâ×é/Õв©Ê¿Ñо¿Éú
+1/3
ҩѧר˶һ־ԸËմ󱾿ÆËÕ´óѰÇóBÇø¸ßУµ÷¼ÁÃû¶î
+1/2
085404 270Çóµ÷¼Á£¬bÇøÇóµ¼Ê¦ÊÕÁô½ÓÊÜ¿çרҵ
+1/2
ÕÐÊÕÀíÂÛÄý¾Û̬ÎïÀí/ÄÉÃ×¹âѧ/Á¿×Ó¼ÆËã·½Ïò²©Ê¿¡¢Ë¶Ê¿Ñо¿Éú/²©Ê¿ºó
+1/1
2Â¥2010-12-22 14:37:43
manson1998
½ð³æ (ÖøÃûдÊÖ)
- QCÇ¿Ìû: 1
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ¹ó±ö: 0.013
- ½ð±Ò: 587.4
- Ìû×Ó: 1402
- ÔÚÏß: 451.4Сʱ
- ³æºÅ: 687411
4Â¥2010-12-23 08:59:17
¡ï
zxl102623(½ð±Ò+1):лл²ÎÓë
zxl102623(½ð±Ò+1):лл²ÎÓë
|
¼ÆËãºË¶ÀÁ¢»¯Ñ§Î»ÒÆÒ»°ãÒª¼Ó¹íÔ×Ó£¨Bq£©£¬ÄãÏëËãÄÄÀïµÄNICSÖµ¾ÍÔÚÄÄÀï¼Ó¹íÔ×Ó¡£ÔÚÊä³öÎļþÖУ¬ÕÒBq¶ÔÓ¦µÄIsotropicºÍIsotropic£¬Ö±½Ó°ÑIsotropicµÄÖµ¼Ó¸ººÅ£¬¾ÍÊÇNICSÖµ£¬NICSֵΪ¸ºËµÃ÷ÔÚÄãËù¼Ó¹íÔ×Ó´¦Óз¼ÏãÐÔ¡£ ¾Ù¸öÀý×Ó£º 23 H Isotropic = 28.8959 Anisotropy = 7.0644 XX= 31.8965 YX= -3.0126 ZX= 1.3137 XY= -2.9319 YY= 28.0299 ZY= -0.7936 XZ= 0.0857 YZ= -0.0376 ZZ= 26.7614 Eigenvalues: 26.4136 26.6687 33.6055 24 Bq Isotropic = 7.4220 Anisotropy = 5.0399 XX= 10.4054 YX= 0.7188 ZX= -0.3999 XY= 0.4349 YY= 9.8647 ZY= 0.3123 XZ= 0.5176 YZ= 0.5892 ZZ= 1.9958 Eigenvalues: 1.9700 9.5140 10.7819 25 C Isotropic = -0.3586 Anisotropy = 103.3187 ÆäNICSֵΪ-7.4220£¬NICS Ϊ¸º£¬ËµÃ÷Óз¼ÏãÐÔ¡£ Õâ¸öÔÚÏôóÂÛ̳ÉÏÓÐÌÖÂÛ¹ý [ Last edited by zhaoxia2501 on 2010-12-23 at 09:14 ] |
5Â¥2010-12-23 09:04:21
6Â¥2010-12-23 17:46:19
7Â¥2010-12-24 10:14:24
8Â¥2012-03-09 08:49:46
Óãåú
½ð³æ (ÖøÃûдÊÖ)
- QCÇ¿Ìû: 2
- Ó¦Öú: 20 (СѧÉú)
- ¹ó±ö: 4.743
- ½ð±Ò: 1069.4
- Ìû×Ó: 1181
- ÔÚÏß: 360.3Сʱ
- ³æºÅ: 947811
¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
|
Â¥Éϵģ¬ÄãÃǺÃа¶ñ£¬È«¶¼¿´×ÅÂ¥Ö÷Ìø»ð¿Ó£¬¶ø²»ÌáÐÑËý ±§×Å6-31g*È¥ËãºË´ÅµÈÓÚ×Ôɱ http://muchong.com/bbs/viewthread.php?tid=1566146 È¥¿´Õâ¸öÌû×ӵĵڶþÕÂµÚÆß½Ú |
9Â¥2012-03-09 09:16:29
¼òµ¥»Ø¸´
zxl1026233Â¥
2010-12-23 08:11
»Ø¸´















»Ø¸´´ËÂ¥