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Green Book of IUPAC
Green Book of IUPAC
c o n j u g a t e
A , *
q
5
F u n d a m e n t a l
1 0 C
= 1 / t 0 c 0 2
h / 2 i r
I t o e 2 c o / 2 h
4 r . e o h 2 / m e e 2
h 2 / m a o 2
E h / 2 h c o
e h / 2 m e
/ 1 e
= 2 i i / i i
= ( m e / m p ) / I B
2 t 5 k 4 / 1 5 h 3 c 0 2
2 i t h c 0 2
h c 0 / k
G
x 1 0 ' 2 F m '
9 2 8 6 ( 1 0 ) x 1 0 - 2 7 k g
1 . 6 6 0 5 4 0 2 ( 1 0 ) x 1 0 - 2 7 k g
6 . 0 2 2 1 3 6 7 ( 3 6 ) x 1 0 2 3 m o l '
1 . 3 8 0 6 5 8 ( 1 2 ) x 1 0 2 3 J K 1
9 . 6 4 8 5 3 0 9 ( 2 9 ) x i O C m o l '
8 . 3 1 4 5 1 0 ( 7 0 ) J K '
1 3 7 . 0 3 5
m '
1 0 - 2 m K
6 . 6 7 2 5 9 ( 8 5 ) x
N
N C 2
i t
2 . 7 1 8 2 8 1
b a s e d
M a c h t
V e
e
0 . 5 1 0 9 9 9 0 6 ( 1 5 )
m u o n
1 / 2 1 0 . 1 1 3 4 2 8 9 1 3 ( 1 7 ) 1 0 5 . 6 5 8 3 8 9 ( 3 4 ) 1 . 0 0 1 1 6 5 9 2 3 ( 8 ) " 2 . 1 9 7 0 3 ( 4 ) x l O 6
0 . 1 4 9 8 3 2 3 ( 8 ) 1 3 9 . 5 6 7 9 ( 7 )
2 . 6 0 3 0 ( 2 4 ) x 1 0 - 8
i t 0
2 . 1 2 7 6 2 4 ( 1 )
1 1 B = e h / 2 m e .
w h e r e
= e h / 2 m .
1 . 0 9 7
0 . 1 1 3
C h a r g e
S y m -
L m
1
a ( E ) / h T
M ( E ) / M
1
m a ( 1 2 C ) / 1 2 .
T h e
S y m b o l
A
s i g n
m a ( 1 2 C ) / 1 2 ,
i n d i c a t e s
o 3 0 m 2 ,
1 0 - 2 8
1 0 0
i n d i c a t e s
S y m b o l
1 . 8 9 3 8 0
3 / 2
1 . 1 0 4
1 0 0 , c
5 . 8 ( 1 )
9 1 . 7 2
1 0 0
1 . 0 9 3
1 0 0
1 . 3 0 3 6 2
1 0 0
1 0 0
5 1
S b 1 2 1 1 2 0 . 9 0 3 8 2 1 2 ( 2 9 )
1 2 3
1 2 2 . 9 0 4 2 1 6 0 ( 2 4 )
5 2
1 2 0 1 1 9 . 9 0 4 0 4 8 ( 2 1 )
1 2 2
1 2 1 . 9 0 3 0 5 0 ( 3 )
1 2 3
1 2 2 . 9 0 4 2 7 1 0 ( 2 2 )
1 2 4
1 2 3 . 9 0 2 8 1 8 0 ( 1 8 )
1 2 5 1 2 4 . 9 0 4 4 2 8 5 ( 2 5 )
1 2 5 . 9 0 3 3 0 9 5
1 2 7 . 9 0 4 4 6 3 ( 4 )
1 3 0 1 2 9 . 9 0 6 2 2 9 ( 5 )
I 1 2 7 1 2 6 . 9 0 4 4 7 3 ( 5 )
Q u a d r u p o l e
3 6 ( 4 ) *
4 9
0
5 / 2
5 / 2
0
6
0
0 . 9 1 4 2 ( 1 )
0
0 . 9 3 3 5
0
0
9 . 2 5
1 5 . 9 2 ( 5 )
( 5 )
2 4 . 1 3 ( 7 )
9 . 6 3
( 3 )
5 . 5 2
( 6 )
1 2 . 7 ( 1 )
1 2 . 6 ( 1 )
1 7 . 0 ( 1 )
3 1 . 6 ( 2 )
1 8 . 7
( 2 )
0 0
0 0
5 / 2
0
5 / 2
0 0
0 0
0 . 0 8 8 4 0 ( 2 )
M o 9 2 9 1 . 9 0 6 8 0 9 ( 4 )
9 4
( 2 6 )
9 5
( 2 2 )
9 6
9 8 9 7 . 9 0 5 4 0 7 3 ( 2 2 )
1 0 0 4 7 7 ( 6 )
4 3 T c 9 8 * 9 7 . 9 0 7 2 1 5 ( 4 )
4 4 R u 9 6 9 5 . 9 0 7 5 9 9
9 8 9 7 . 9 0 5
( 7 )
9 9 9 8 . 9 0 5 9 3 8 9 ( 2 3 )
1 0 0
( 2 4 )
1 0 1 1 0 0 . 9 0 5 5 8 1 9 ( 2 4 )
1 0 2 1 0 1 . 9 0 4 3 4 8 5
1 0 3 . 9 0 5 4 2 4 ( 6 )
4 5 1 0 3 1 0 2 . 9 0 5 5 0 0
P d 1 0 2 1 0 1 . 9 0 5 6 3 4 ( 5 )
1 0 3 . 9 0 4 0 2 9 ( 6 )
1 0 5 1 0 4 . 9 0 5 0 7 9 ( 6 )
1 0 6 1 0 5 . 9 0 3 4 7 8 ( 6 )
1 0 8 1 0 7 . 9 0 3 8 9 5 ( 4 )
1 1 0 1 0 9 . 9 0 5 1 6 7 ( 2 0 )
4 7
A g
1 0 7
1 0 6 . 9 0 5 0 9 2 ( 6 )
1 0 9 1 0 8 . 9 0 4 7 5 6 ( 4 )
4 8 C d 1 0 6 1 0 5 . 9 0 6 4 6 1 ( 7 )
1 0 8 1 0 7 . 9 0 4 1 7 6 ( 6 )
1 1 0 1 0 9 . 9 0 3 0 0 5 ( 4 )
1 1 1 1 1 0 . 9 0 4 1 8 2 ( 3 )
1 1 2 1 1 1 . 9 0 2 7 5 7 ( 3 )
1 1 3 # 1 1 2 . 9 0 4 4 0 0 ( 3 )
1 1 4
1 1 3 . 9 0 3 3 5 7 ( 3 )
1 1 6 1 1 5 . 9 0 4 7 5 5 ( 4 )
4 9
I n 1 1 3
1 1 2 . 9 0 4 0 6 1 ( 4 )
1 1 5 # 1 1 4 . 9 0 3 8 8 2 ( 4 )
5 0
S n 1 1 2 1 1 1 . 9 0 4 8 2 6 ( 5 )
1 1 3 . 9 0 2 7 8 4 ( 4 )
1 1 5 1 1 4 . 9 0 3 3 4 8 ( 3 )
1 1 6 1 1 5 . 9 0 1 7 4 7 ( 3 )
1 1 7 1 1 6 . 9 0 2 9 5 6 ( 3 )
1 1 8 1 1 7 . 9 0 1 6 0 9 ( 3 )
1 1 9
1 1 8 . 9 0 3 3 1 1 ( 3 )
1 2 0 1 1 9 . 9 0 2 1 9 9 1 ( 2 9 )
1 2 2 1 2 1 . 9 0 3 4 4 0 4 ( 3 0 )
1 2 4 1 2 3 . 9 0 5 2 7 4 3 ( 1 7 )
2 . 2 ( 1 ) *
+ 2 5 . 5
+ 7 . 9 ( 4 )
+ 4 5 . 7 ( 2 3 )
+ 6 6 . 0 ( 1 1 ) *
+
+ 8 1 . 0 *
1 . 0 2 ( 1 )
1 1 . 1 4 ( 8 )
2 2 . 3 3 ( 8 )
2 7 . 3 3 ( 3 )
2 6 . 4 6 ( 9 )
1 1 . 7 2 ( 9 )
5
( 7 )
4 8 . 1 6 1 ( 7 )
1 . 2 5
( 2 )
1 2 . 4 9 ( 1 2 )
1 2 . 8 0 ( 8 )
2 4 . 1 3 ( 2 8 )
1 2 . 2 2 ( 8 )
2 8 . 7 3 ( 2 8 )
7 . 4 9 ( 1 2 )
4 . 3 ( 2 )
9 5 . 7 ( 2 )
0 . 6 5 ( 1 )
0 . 3 4 ( 1 )
1 4 . 5 3 ( 1 1 )
7 . 6 8 ( 7 )
2 4 . 2 3 ( 1 1 )
8 . 5 9 ( 4 )
3 2 . 5 9 ( 1 0 )
4 . 6 3 ( 3 )
5 . 7 9
( 8 )
4 2 . 6 4 ( 8 )
0 . 0 9 6 ( 2 )
2 . 6 0 3 ( 4 )
0 . 9 0 8 ( 2 )
4 . 8 1 6 ( 6 )
7 . 1 3 9 ( 6 )
1 8 . 9 5 ( 1 )
3 1 . 6 9 ( 1 )
3 3 . 8 0 ( 1 )
0 0
0 0
5 / 2
( 3 )
0 0
0 0
0 0
1 / 2
0 . 1 1 3 6 7 9 6 5 ( 1 5 ) *
0 . 1 3 0 6 9 0 6 2 ( 2 2 ) *
0 0
0 0
0 0
1 / 2
0 . 5 9 4 8 8 6 0 7 ( 8 4 ) *
0 0
1 / 2
0 . 6 2 2 3 0 0 9 2 ( 8 7 )
0 0
0 0
9 / 2
+ 5 . 5 2 8 9
9 / 2
+ 5 . 5 4 0 8 ( 2 )
0 0
0 0
1 / 2 0 . 9 1 8 8 3 ( 7 )
0 0
1 / 2 1 . 0 0 1 0 4 ( 7 )
0 0
1 / 2 1 . 0 4 7 2 8 ( 7 )
0 0
0 0
0 0
5 / 2
( 3 )
7 / 2
+ 2 . 5 4 9 8 ( 2 )
0 0
0 0
1 / 2 0 . 7 3 6 9 4 7 8 ( 8 )
0 0
1 / 2
( 4 3 ) *
0 0
0 0
0 0
+ 2 . 8 1 3 2 7 3 ( 8 4 )
1 0 1
1 5 4
1 5 2 . 9 2 1 2 2 5 ( 4 )
+ 3 . 7 1 3 6 4 6 ( 7 )
9 9 . 9 0 9 8
Q u a d r u p o l e
( 4 )
2 6 . 9
1 0 . 4
0 . 7 7 7 9 7 6 3 ( 8 4 )
0
+ 0 . 6 9 1 8 6 1 9 ( 3 9 )
0
1 0 0
7 / 2
1 3 1 . 9 0 5 0 4 2 ( 9 )
1 3 4
1 3 6 . 9 0 5 8 1 2 ( 6 )
1 3 8
( 2 7 )
6 . 5 9 2
7 . 8 5 4 ( 3 6 )
( 4 )
7 1 . 7 0 ( 7 )
+ 0 . 8 3 7 9 4 3 ( 1 7 ) *
0
+ 0 . 9 3 7 3 6 5
0
+ 4 . 2 7 5 4 ( 5 )
( 1 4 ) *
+
+
5 . 8 9
6 3
2 5 . 9 ( 2 6 )
( 8 ) *
+
( 2 1 ) *
+
( 8 )
+
( 2 0 ) *
2 7 . 1 3 ( 1 2 )
1 2 . 1 8 ( 6 )
2 3 . 8 0 ( 1 2 )
8 . 3 0 ( 6 )
1 7 . 1 9
( 3 )
5 . 6 4 ( 3 )
( 2 )
1 1 . 3
( 1 )
7 . 4 ( 1 )
2 6 . 7 ( 2 )
2 2 . 7 ( 2 )
4 7 . 8 ( 1 5 )
5 2 . 2 ( 1 5 )
0 . 2 0 ( 1 )
2 . 1 8 ( 3 )
1 4 . 8 0
2 0 . 4 7 ( 4 )
1 5 . 6 5 ( 3 )
2 4 . 8 4 ( 1 2 )
2 1 . 8 6 ( 4 )
1 . 0 6 5 ( 5 )
0 0
7 / 2
0 . 6 5 6
( 4 )
0
0 0
0 0
5 / 2
0
0 . 8 1 4 8 ( 7 )
0 0
7 / 2 _ 0 . 6 7 1 7 ( 7 ) *
0 0
0 0
0 0
5 / 2 + 3 . 4 7 1 7 ( 6 )
5 / 2 + 1 . 5 3 3 0 ( 8 ) *
0
0 . 2 5 7 2 3 ( 3 5 ) *
0
1 5 2 1 5 1 . 9 1 9 7 8 6 ( 4 )
1 5 4
1 5 3 . 9 2 0 8 6 1 ( 4 )
1 5 5
1 5 6 . 9 2 3 9 5 6 ( 4 )
1 5 8 1 5 7 . 9 2 4 0 1 9 ( 4 )
1 6 0
1 5 7 . 9 2 4 4 0 3 ( 5 )
1 6 0
1 6 1 . 9 2 6 7 9 5 ( 4 )
1 0 0
3 / 2 + 2 . 0 1 4 ( 4 )
( 6 )
1 8 . 9
1 0 2
+ 0 . 6 7 2 6
2 8 . 2 ( 2 )
6 9
2 . 5 9 ( 2 )
7 / 2
7
+ 2 . 2 3 2 7 ( 1 1 ) *
3 . 1 6 9 2 ( 4 5 ) *
1 8 . 6 0 6
1 0 3
( 4 0 ) *
( 9 ) *
+
2 0 4 . 9 7 4 4 0 1 ( 5 )
2 0 5 . 9 7 4 4 4 0 ( 4 )
0
5 / 2
0
0 . 5 9 ( 5 )
0
1 0 4
7 . 1 T H E
u n d e r
/ m )
( 5 . 8 9 6
5 8 9 6
5 8 9 6
1 7 . 5
i o
1 0 1
1 7 . 5 2 . 3 3
( 2 . 3 3
2 3 . 3
( 2 . 3 3
2 . 3 0
)
T 0 ( )
T 0 ( )
3 1 5 6
h c i Y
( 6 . 6 2 6
6 . 2 6 9
6 . 2 6 9 6 . 2 6 9
1 0 0 1 0 0 .
u n d e r
( 6 . 2 6 9
0 . 3 9
h 2 / m a o 2
( 6 . 2 6 9
1 . 4 3 8 0
= L E E
( 6 . 0 2 2
3 7 . 7 5 k J m o l
4 . 1 8 4
( 1 / 4 . 1 8 4 )
( 3 7 . 7 5 / 4 . 1 8 4 )
9 . 0 2 3
K / c
7 . 3 9
0 . 0 0 0 T h e
( 7 . 3 9
0 . 1 4 7 8 1 4 7 . 8
1 0 0 0
1 0 0 0 K / c
K / c ,
3
E x a m p l e
( 0 . 1 2 5 / 9 5 3 )
0 . 1 3 1
f l B / ( f l S
m B M S
2 . 3 6 0 . 0 0 2 3 6
1 0 0 0 n B / m s ,
( m B / m o l
i s
w h i c h
X
( 0 / 4 i r )
= ( 3 k / 1 O 1 1 A ) 1 1 2 / h i 1 ( X m T ) 1 1 2
0 . 7 9 7 7 [ m / ( c m 3
2 . 8 2 8 [ / ( c m 3
2 . 8 2 8
a n d
7 . 2 C O N V E R S I O N
c 0 / ( c m
e s u
e r g 1 1 2
c m 3 ' 2
1
1 ,
s i g n
1 0 _ 2
4 i t e o h 2 / m e e 2
1 0 _ b
j t m
1 0 _ 6
n m
i O
f m
o 1 5
2 . 5 4
1 2
3 0 . 9 1 4 4
1 7 6 0 1 6 0 9 . 3 4 4
1 8 5 2
1 . 4 9 6
2 9 9
l O O m 2
i O
d m 3
i O
p J
1 0 - 6
3 . 7 8 5 4 1
4 . 5 4 6
1 0
m a ( 1 2 C ) / 1 2
t o n n e
0 . 4 5 3 5 9 2 3 7
6 4 . 7 9 8 9 1
6 0 s
1 0 - 1 3
9 . 8 0 6 6 5
o 2
3 6 5 . 2 5
3 6 5 . 2 4 2 5
k g
g c m s 2
1 0 5 N
k g
g
i o
h 2 / m e a
E h / 2
4 . 1 8 4
4 . 1 8 6 8
1 0 1 . 3 2 5
1 0 5 5 . 0 6
N
k g
1 0 1
i O
( 1 0 1
1 3 . 5 9 5 1
k g m 2 s 3
7 4 5 . 7
k g
i o
d y n a m i c
k g m 1
m P a
i O '
( 5 / 9 )
c a l h / K
4 . 1 8 4
c a l h K 1 m o l '
4 . 1 8 4 J K 1 m o l '
V m
l / V m
r a d
= d e g r e e / 6 0
= d e g r e e / 3 6 0 0
r a d
3 . 7
0 . 0 1
J
( 9 / 5 ) T / K .
T / K
2 7 3 . 1 5
i s
( 9 / 5 ) ( 0 / C )
3 2
( 5 )
2 . 5 8
1 1 3
A 3 .
1 1 4
= 1 0
= A
= ( 1 O / )
= 1 0
= i O
= J J
= F r
' / 4 i c e o
2 9 9 . 7 9 2
= E h / e
= 1 . 0 0 0 3 4
= 1 . 0 0 0
= V m 2
= 1 . 0 0 0 4 9
= 1 . 0 0 0 4 9 5
= J
= 2 . 9 9 7 9 2 4 5 8
2 / 4
= J
= 2 . 9 9 7 9 2 4 5 8
C m
e s u , G a u F r c m 3 . 3 3 5
d e b y e
D
=
1 0 ' 8 F r c m 3 . 3 3 5 6 4 x 1 0 3 0 C m
' c m ' ,
a u
m 2
=
F
C 2 m 2
p o l a r i z a b i l i t y
J 1 C 2 m 2
a u
= 4 i t D .
J \ T
W b
i O
J A 1 = j
G 1 0 - 8
A m ' = C s m
o e r s t e d
i O
4 i r H ;
1
( 1 0 3 / 4 i t )
l O A c m 2
1 0 3 J T '
= e h / 2 m e
2 1 t B
( m e / m p ) J I B
S I
= x / 4 i r ; t h u s
1 0 _ 6 ,
= 4 i t
S I
1 0 _ 6
X m / 4 7 t
1 5
1 5
1 . 8 8
S e e
7 . 3 T H E
d 1 2
i n
( / L i 0 / 4 i t ) 1 1 d 1 2
, t h e
C 2
r e s u l t s t h e
1 / c 2
i s b e c a u s e
a r e
a n d
a n d
s o
d 1 2
b y
4 i t ( 5 a )
/ 1 / 4 7 t ( S b )
n a m e l y ( i r )
X e / 4 7 t ( 8 a )
x i 4 ( 8 b )
c ,
f r o m
/ 1 ,
w h i c h e v e r
2 i c h .
1
1
i s
5 0
e q u a t i o n s
1 / 4 i r ,
4 i t / c 0 2 ,
r / 4 i t ,
4 T h X e
1 0
1 1
i s
1 / c 0 2
4 t ,
1 / 4 t c 0 2 ,
4 7 t L r ,
H / 4 i t ,
= 4 i r " .
c u r r e n t
a n d
N e i t h e r
C r ,
/ 2 r .
h / 2 i t ( w h e r e
4 i t c 0 h 2 / m e 2 .
i s
e 2 / E h a O .
F r 2 / e r g
h 2 / m e a o 2
e 2 / 4 i r e 0 a 0
m e e 4 / ( 4 i c e o ) 2
( h 2 / 2 m e ) V r 2
( e 2 / 4 i t e 0 r )
= E ,
( a o / r ) / I
( E / E h )
r / a 0 ,
E / E h ,
( l / p ) / i
E ' i / i
( p . 1 1 0 ) .
0 . 3 4 5
1 . 5 6 7
= 1 / c 0 2 ;
= 1 ,
Q 1 Q 2 r / e 0
Q / e
g r a d
g r a d
g r a d
P ) / e 0
4 p ) / 8 0 ( i r )
4 p
P
# ( 1 r )
I
r 3
c 0 2 r 3
( i t o / 4 i t )
( i r ) j
I
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D / a t
C o
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a D / a t
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s e l f
s e e
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( L 8 6 1 )
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c
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1 ( 1 9 8 5 ) 1 3 9 2 .
P a r t
2 ( 1 9 9 2 ) .
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i
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,
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h
i
m a g n e t i c
f u n d a m e n t a l
v e l o c i t y
1 1 , 3 9
r e c i p r o c a l
a m o u n t
s p e e d
u n i t
s p e e d
d i r e c t
u n i t
e l e m e n t a r y
t e n d u e
l i n e a r
h / 2 i t )
f ,
a n g u l a r
e l e c t r i c
u n i t
i n d i r e c t
q u a d r u p o l e
d i s i n t e g r a t i o n
e l e c t r i c
h e a t
p a r t i t i o n
q u a l i t y
r a d i a n t
r e a c t i o n
v i b r a t i o n a l
1 4 7
v e l o c i t y
c o l l i s i o n
p r e s s u r e
r e s o n a n c e
r e t a r d e d
s t a t i s t i c a l
s u r f a c e
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c o n t a c t
s c a t t e r i n g
s u r f a c e
t e m p e r a t u r e
v o l u m e
q u a d r u p o l e
t e m p e r a t u r e
1 1 ,
v i b r a t i o n a l
h e a t
w o r k
q u a d r u p o l e
a t o m i c
e l e c t r o n e g a t i v i t y
m a g n e t i c
s u r f a c e
m o l a r
p e r m i l l e
c o m p l e x
p u r e
1 4 9
1 5 3
m a t r i x
i r r a t i o n a l
s t a n d a r d
s t a n d a r d
s t a n d a r d
s t a n d a r d
s t a n d a r d
s t a n d a r d
s t a n d a r d
s t a n d a r d
s t a n d a r d
s t a n d a r d
s t a n d a r d
s t a n d a r d
5 3 , 5 4
s t a n d a r d
s t i m u l a t e d
s u b s t i t u t i o n
s u r f a c e
f o r
1 5 9
f o r
f o r
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s y m b o l s
6 3
7 6 ,
y a r d 1 1 0
y e a r 1 1 1
y i e l d 5 7 , 7 7
y o c t o 7 4
y o t t a
2 3
1 6 0
1 6 1
1 6 2
1 6 3
1 6 4
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=
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=
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1
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